CID 139049192

C32H25Cl2F6N6OPRu — CID 139049192

IUPAC—
SMILESCC#N.CC#N.F[P-](F)(F)(F)(F)F.[Cl-].[Cl-].[N]=O.[Ru+3].c1ccc(-c2cc(-c3ccc4c(c3)Cc3ccccc3-4)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C28H19N3.2C2H3N.2ClH.F6P.NO.Ru/c1-2-8-23-20(7-1)16-22-15-19(11-12-24(22)23)21-17-27(25-9-3-5-13-29-25)31-28(18-21)26-10-4-6-14-30-26;2*1-2-3;;;1-7(2,3,4,5)6;1-2;/h1-15,17-18H,16H2;2*1H3;2*1H;;;/q;;;;;-1;;+3/p-2
InChIKeyFBPHRQFSLZFNGR-UHFFFAOYSA-L
MW826.53 g/mol
LogP4.44
Rot. Bonds3

About CID 139049192

CID 139049192 (PubChem CID 139049192) has the molecular formula C32H25Cl2F6N6OPRu and a molecular weight of 826.53 g/mol.

Molecular Properties

Compound NameCID 139049192
PubChem CID139049192
Molecular FormulaC32H25Cl2F6N6OPRu
Molecular Weight826.53 g/mol
Exact Mass826.02
IUPAC Name—
SMILESCC#N.CC#N.F[P-](F)(F)(F)(F)F.[Cl-].[Cl-].[N]=O.[Ru+3].c1ccc(-c2cc(-c3ccc4c(c3)Cc3ccccc3-4)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C28H19N3.2C2H3N.2ClH.F6P.NO.Ru/c1-2-8-23-20(7-1)16-22-15-19(11-12-24(22)23)21-17-27(25-9-3-5-13-29-25)31-28(18-21)26-10-4-6-14-30-26;2*1-2-3;;;1-7(2,3,4,5)6;1-2;/h1-15,17-18H,16H2;2*1H3;2*1H;;;/q;;;;;-1;;+3/p-2
InChIKeyFBPHRQFSLZFNGR-UHFFFAOYSA-L
XLogP4.44
TPSA125.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(acetonitrile);bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 11320289
bis(acetonitrile);pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139133343
4-[4-[2-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364716
5-(9H-fluoren-2-yl)-2-[5-(9H-fluoren-2-yl)-2-pyridinyl]pyridine
CID 86049037
4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364714
4-[9,9-dimethyl-7-(9,9'-spirobi[fluorene]-2-yl)fluoren-2-yl]-2,6-dipyridin-2-ylpyridine
CID 166685227
4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102048585
4-(3,4-dimethylphenyl)-2,6-dipyridin-2-ylpyridine
CID 102129587
2-[2-(9H-fluoren-2-yl)-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine
CID 161248550
bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine);bis(ruthenium(2+));tetrahexafluorophosphate
CID 139184896
2,6-dipyridin-2-yl-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]pyridine
CID 166685118
2,6-dipyridin-2-ylpyridine;2-pyridin-2-ylpyridine;ruthenium(3+);chloride;dihexafluorophosphate
CID 138455536

Frequently Asked Questions

What is the IUPAC name of CID 139049192?
The IUPAC name of CID 139049192 (CID 139049192) is not available.
What is the SMILES notation for CID 139049192?
The canonical SMILES for CID 139049192 is CC#N.CC#N.F[P-](F)(F)(F)(F)F.[Cl-].[Cl-].[N]=O.[Ru+3].c1ccc(-c2cc(-c3ccc4c(c3)Cc3ccccc3-4)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of CID 139049192?
The InChIKey is FBPHRQFSLZFNGR-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H19N3.2C2H3N.2ClH.F6P.NO.Ru/c1-2-8-23-20(7-1)16-22-15-19(11-12-24(22)23)21-17-27(25-9-3-5-13-29-25)31-28(18-21)26-10-4-6-14-30-26;2*1-2-3;;;1-7(2,3,4,5)6;1-2;/h1-15,17-18H,16H2;2*1H3;2*1H;;;/q;;;;;-1;;+3/p-2.
What are the key properties of CID 139049192?
CID 139049192 has a molecular weight of 826.53 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139049192 is sourced from PubChem (CID 139049192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).