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Chemistry

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Also known as: It-139, Rucl4(1h-indazole)2, Unii-7osj9ks483, Bold-100, Chebi:176975, Kp1339

Molecular Formula

C₁₄H₁₂Cl₄N₄NaRu+

Molecular Weight

502.1 g/mol

InChI Key

YGDDGJPSWMFECS-UHFFFAOYSA-J

1 2D Structure

BOLD-100

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;1H-indazole;tetrachlororuthenium

2.1.2 InChI

InChI=1S/2C7H6N2.4ClH.Na.Ru/c2*1-2-4-7-6(3-1)5-8-9-7;;;;;;/h2*1-5H,(H,8,9);4*1H;;/q;;;;;;+1;+4/p-4

2.1.3 InChI Key

YGDDGJPSWMFECS-UHFFFAOYSA-J

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=NN2.C1=CC=C2C(=C1)C=NN2.[Na+].Cl[Ru](Cl)(Cl)Cl

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Nkp-1339

2. Rucl4(1h-indazole)2

3. Bold-100

4. Kp 1339

5. Kp-1339

6. Kp1339

7. Sodium Trans-(tetrachlorido-bis(1h-indazole)ruthenate(iii))

2.2.2 Depositor-Supplied Synonyms

1. It-139

2. Rucl4(1h-indazole)2

3. Unii-7osj9ks483

4. Bold-100

5. Chebi:176975

6. Kp1339

7. Sodium Trans-[tetrachloridobis(1h-indazole)ruthenate(iii)]

8. Sodium Tetrachloro[bis(1h-indazole-kappan(2))]ruthenate(1-)

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₂Cl₄N₄NaRu+
Molecular Weight	502.1 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	502.872767 g/mol
Monoisotopic Mass	500.875717 g/mol
Topological Polar Surface Area	57.4 Å²
Heavy Atom Count	24
Formal Charge	1
Complexity	313
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4