CID 140756470

C47H46IrN2-2 — CID 140756470

IUPAC—
SMILESCc1cc(-c2[c-]cc3c(c2)C2CC4CC(CC3C4)C2)ncc1-c1ccc2c(c1)C1CC3CC(CC2C3)C1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H38N.C11H8N.Ir/c1-20-6-36(26-3-5-32-28-11-23-8-24(12-28)16-30(15-23)34(32)18-26)37-19-35(20)25-2-4-31-27-9-21-7-22(10-27)14-29(13-21)33(31)17-25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2,4-6,17-19,21-24,27-30H,7-16H2,1H3;1-6,8-9H;/q2*-1;
InChIKeyQEVDOSABKDUUEG-UHFFFAOYSA-N
MW831.12 g/mol
LogP11.85
Rot. Bonds3

About CID 140756470

CID 140756470 (PubChem CID 140756470) has the molecular formula C47H46IrN2-2 and a molecular weight of 831.12 g/mol.

Molecular Properties

Compound NameCID 140756470
PubChem CID140756470
Molecular FormulaC47H46IrN2-2
Molecular Weight831.12 g/mol
Exact Mass831.33
IUPAC Name—
SMILESCc1cc(-c2[c-]cc3c(c2)C2CC4CC(CC3C4)C2)ncc1-c1ccc2c(c1)C1CC3CC(CC2C3)C1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H38N.C11H8N.Ir/c1-20-6-36(26-3-5-32-28-11-23-8-24(12-28)16-30(15-23)34(32)18-26)37-19-35(20)25-2-4-31-27-9-21-7-22(10-27)14-29(13-21)33(31)17-25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2,4-6,17-19,21-24,27-30H,7-16H2,1H3;1-6,8-9H;/q2*-1;
InChIKeyQEVDOSABKDUUEG-UHFFFAOYSA-N
XLogP11.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.12
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
2-[3-(9H-fluoren-9-yl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylphenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 159704939
pentakis(iridium);bis(4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenylpyridine)
CID 162204735
iridium;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412527
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
4-ethyl-5-phenyl-2-phenylpyridine;tris(iridium);4-methyl-5-naphthalen-2-yl-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;bis(2-methyl-6-phenylpyridine);2-phenylpyridine
CID 160700604
tetrakis(iridium);4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)-4-(trideuteriomethyl)pyridine;tris(2-phenylpyridine)
CID 158811687
iridium;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine
CID 58435058

Frequently Asked Questions

What is the IUPAC name of CID 140756470?
The IUPAC name of CID 140756470 (CID 140756470) is not available.
What is the SMILES notation for CID 140756470?
The canonical SMILES for CID 140756470 is Cc1cc(-c2[c-]cc3c(c2)C2CC4CC(CC3C4)C2)ncc1-c1ccc2c(c1)C1CC3CC(CC2C3)C1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 140756470?
The InChIKey is QEVDOSABKDUUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N.C11H8N.Ir/c1-20-6-36(26-3-5-32-28-11-23-8-24(12-28)16-30(15-23)34(32)18-26)37-19-35(20)25-2-4-31-27-9-21-7-22(10-27)14-29(13-21)33(31)17-25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2,4-6,17-19,21-24,27-30H,7-16H2,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 140756470?
CID 140756470 has a molecular weight of 831.12 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140756470 is sourced from PubChem (CID 140756470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).