CID 140756444

C42H36IrN2-2 — CID 140756444

IUPAC—
SMILESCc1cccc(C)c1-c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1cc2c(cc1-c1cc(-c3ccccc3)ccn1)C1CCC2CC1
InChIInChI=1S/C23H20N.C19H16N.Ir/c1-2-4-16(5-3-1)19-12-13-24-23(15-19)20-10-11-21-17-6-8-18(9-7-17)22(21)14-20;1-14-7-5-8-15(2)19(14)17-10-6-9-16(13-17)18-11-3-4-12-20-18;/h1-5,11-15,17-18H,6-9H2;3-8,10-13H,1-2H3;/q2*-1;
InChIKeyPZDOJMKSDKTDSZ-UHFFFAOYSA-N
MW760.98 g/mol
LogP10.80
Rot. Bonds4

About CID 140756444

CID 140756444 (PubChem CID 140756444) has the molecular formula C42H36IrN2-2 and a molecular weight of 760.98 g/mol.

Molecular Properties

Compound NameCID 140756444
PubChem CID140756444
Molecular FormulaC42H36IrN2-2
Molecular Weight760.98 g/mol
Exact Mass761.25
IUPAC Name—
SMILESCc1cccc(C)c1-c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1cc2c(cc1-c1cc(-c3ccccc3)ccn1)C1CCC2CC1
InChIInChI=1S/C23H20N.C19H16N.Ir/c1-2-4-16(5-3-1)19-12-13-24-23(15-19)20-10-11-21-17-6-8-18(9-7-17)22(21)14-20;1-14-7-5-8-15(2)19(14)17-10-6-9-16(13-17)18-11-3-4-12-20-18;/h1-5,11-15,17-18H,6-9H2;3-8,10-13H,1-2H3;/q2*-1;
InChIKeyPZDOJMKSDKTDSZ-UHFFFAOYSA-N
XLogP10.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.98
LogP ≤ 510.80
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

CID 140823251
CID 140823251
CID 159171408
CID 159171408
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
CID 140790010
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine
CID 153429636
4-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-2-phenylpyridine;4-[4-(1-deuteriocyclohexyl)phenyl]-2-phenylpyridine;pentakis(iridium(3+));tris(2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;tris(4-(4-methylphenyl)-2-phenylpyridine);2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;pentakis(2-phenylpyridine)
CID 161113243
tetrakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 159132811
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
2-[3-[2,6-dimethyl-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2,6-dimethyl-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium);2-[3-[3-[3-(6-phenylhexyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 157424929
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
CID 140756470
CID 140756470

Frequently Asked Questions

What is the IUPAC name of CID 140756444?
The IUPAC name of CID 140756444 (CID 140756444) is not available.
What is the SMILES notation for CID 140756444?
The canonical SMILES for CID 140756444 is Cc1cccc(C)c1-c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1cc2c(cc1-c1cc(-c3ccccc3)ccn1)C1CCC2CC1.
What is the InChIKey of CID 140756444?
The InChIKey is PZDOJMKSDKTDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N.C19H16N.Ir/c1-2-4-16(5-3-1)19-12-13-24-23(15-19)20-10-11-21-17-6-8-18(9-7-17)22(21)14-20;1-14-7-5-8-15(2)19(14)17-10-6-9-16(13-17)18-11-3-4-12-20-18;/h1-5,11-15,17-18H,6-9H2;3-8,10-13H,1-2H3;/q2*-1;.
What are the key properties of CID 140756444?
CID 140756444 has a molecular weight of 760.98 g/mol, XLogP of 10.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140756444 is sourced from PubChem (CID 140756444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).