1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole

C48H33IrN3O-2 — CID 153492935

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole
SMILESCc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir].[c-]1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1-c1noc2ccccc12
InChIInChI=1S/C31H19N2O.C17H14N.Ir/c1-2-11-24(12-3-1)33-28-15-6-4-13-25(28)27-20-22(17-18-29(27)33)21-9-8-10-23(19-21)31-26-14-5-7-16-30(26)34-32-31;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;/h1-9,11-20H;3-10H,1-2H3;/q2*-1;
InChIKeyALATXJICOOAABP-UHFFFAOYSA-N
MW860.03 g/mol
LogP12.38
Rot. Bonds4

About 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole

1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole (PubChem CID 153492935) has the molecular formula C48H33IrN3O-2 and a molecular weight of 860.03 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole
PubChem CID153492935
Molecular FormulaC48H33IrN3O-2
Molecular Weight860.03 g/mol
Exact Mass860.23
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole
SMILESCc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir].[c-]1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1-c1noc2ccccc12
InChIInChI=1S/C31H19N2O.C17H14N.Ir/c1-2-11-24(12-3-1)33-28-15-6-4-13-25(28)27-20-22(17-18-29(27)33)21-9-8-10-23(19-21)31-26-14-5-7-16-30(26)34-32-31;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;/h1-9,11-20H;3-10H,1-2H3;/q2*-1;
InChIKeyALATXJICOOAABP-UHFFFAOYSA-N
XLogP12.38
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.03
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-(2-methylphenyl)ethyl]indol-1-yl]-N-hydroxyhexanamide
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6-Fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
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6-Fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
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6-Fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole
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2-[4-[2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone
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iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide
CID 153492947

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole (CID 153492935) is 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole is Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir].[c-]1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1-c1noc2ccccc12.
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole?
The InChIKey is ALATXJICOOAABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2O.C17H14N.Ir/c1-2-11-24(12-3-1)33-28-15-6-4-13-25(28)27-20-22(17-18-29(27)33)21-9-8-10-23(19-21)31-26-14-5-7-16-30(26)34-32-31;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;/h1-9,11-20H;3-10H,1-2H3;/q2*-1;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole?
1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole has a molecular weight of 860.03 g/mol, XLogP of 12.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 153492935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).