3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole

C49H41IrN3-2 — CID 170539613

IUPAC3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole
SMILESCn1c(-c2ccc(-c3ccccc3)cc2)cnc1-c1[c-]cccc1.[Ir].[c-]1ccc(-c2ccc(C3CCCCC3)cc2)cc1-c1cc2ccccc2cn1
InChIInChI=1S/C27H24N.C22H17N2.Ir/c1-2-7-20(8-3-1)21-13-15-22(16-14-21)23-11-6-12-25(17-23)27-18-24-9-4-5-10-26(24)19-28-27;1-24-21(16-23-22(24)20-10-6-3-7-11-20)19-14-12-18(13-15-19)17-8-4-2-5-9-17;/h4-6,9-11,13-20H,1-3,7-8H2;2-10,12-16H,1H3;/q2*-1;
InChIKeyKDUSOSAUEVZUJW-UHFFFAOYSA-N
MW864.11 g/mol
LogP12.64
Rot. Bonds6

About 3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole

3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole (PubChem CID 170539613) has the molecular formula C49H41IrN3-2 and a molecular weight of 864.11 g/mol. Its IUPAC name is 3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole.

Molecular Properties

Compound Name3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole
PubChem CID170539613
Molecular FormulaC49H41IrN3-2
Molecular Weight864.11 g/mol
Exact Mass864.29
IUPAC Name3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole
SMILESCn1c(-c2ccc(-c3ccccc3)cc2)cnc1-c1[c-]cccc1.[Ir].[c-]1ccc(-c2ccc(C3CCCCC3)cc2)cc1-c1cc2ccccc2cn1
InChIInChI=1S/C27H24N.C22H17N2.Ir/c1-2-7-20(8-3-1)21-13-15-22(16-14-21)23-11-6-12-25(17-23)27-18-24-9-4-5-10-26(24)19-28-27;1-24-21(16-23-22(24)20-10-6-3-7-11-20)19-14-12-18(13-15-19)17-8-4-2-5-9-17;/h4-6,9-11,13-20H,1-3,7-8H2;2-10,12-16H,1H3;/q2*-1;
InChIKeyKDUSOSAUEVZUJW-UHFFFAOYSA-N
XLogP12.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.11
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786291
iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline
CID 140786386
3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786374
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 140599983
3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140786199
iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
CID 164939579
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153457886
6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170528376
3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140786479
iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine
CID 140847681

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole?
The IUPAC name of 3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole (CID 170539613) is 3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole.
What is the SMILES notation for 3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole?
The canonical SMILES for 3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole is Cn1c(-c2ccc(-c3ccccc3)cc2)cnc1-c1[c-]cccc1.[Ir].[c-]1ccc(-c2ccc(C3CCCCC3)cc2)cc1-c1cc2ccccc2cn1.
What is the InChIKey of 3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole?
The InChIKey is KDUSOSAUEVZUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N.C22H17N2.Ir/c1-2-7-20(8-3-1)21-13-15-22(16-14-21)23-11-6-12-25(17-23)27-18-24-9-4-5-10-26(24)19-28-27;1-24-21(16-23-22(24)20-10-6-3-7-11-20)19-14-12-18(13-15-19)17-8-4-2-5-9-17;/h4-6,9-11,13-20H,1-3,7-8H2;2-10,12-16H,1H3;/q2*-1;.
What are the key properties of 3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole?
3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole has a molecular weight of 864.11 g/mol, XLogP of 12.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyclohexylphenyl)benzene-6-id-1-yl]isoquinoline;iridium;1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole is sourced from PubChem (CID 170539613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).