iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine

C43H38IrN2O-2 — CID 167337854

IUPACiridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine
SMILESCc1[c-]c(-c2nccc3cc(C4CCC5(CCCC5)CC4)ccc23)c2oc3ccccc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H30NO.C11H8N.Ir/c1-21-18-27-26-6-2-3-7-29(26)34-31(27)28(19-21)30-25-9-8-23(20-24(25)12-17-33-30)22-10-15-32(16-11-22)13-4-5-14-32;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-3,6-9,12,17-18,20,22H,4-5,10-11,13-16H2,1H3;1-6,8-9H;/q2*-1;
InChIKeyHYSJUSPXNLWKQL-UHFFFAOYSA-N
MW791.01 g/mol
LogP11.67
Rot. Bonds3

About iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine

iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine (PubChem CID 167337854) has the molecular formula C43H38IrN2O-2 and a molecular weight of 791.01 g/mol. Its IUPAC name is iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine
PubChem CID167337854
Molecular FormulaC43H38IrN2O-2
Molecular Weight791.01 g/mol
Exact Mass791.26
IUPAC Nameiridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine
SMILESCc1[c-]c(-c2nccc3cc(C4CCC5(CCCC5)CC4)ccc23)c2oc3ccccc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H30NO.C11H8N.Ir/c1-21-18-27-26-6-2-3-7-29(26)34-31(27)28(19-21)30-25-9-8-23(20-24(25)12-17-33-30)22-10-15-32(16-11-22)13-4-5-14-32;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-3,6-9,12,17-18,20,22H,4-5,10-11,13-16H2,1H3;1-6,8-9H;/q2*-1;
InChIKeyHYSJUSPXNLWKQL-UHFFFAOYSA-N
XLogP11.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.01
LogP ≤ 511.67
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

carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium
CID 168847271
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;6-(3,3-dimethylcyclopentyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium
CID 168847173
2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine
CID 171438318
1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine
CID 140789975
(Z)-1,3-bis(4,4-dimethylcyclohexyl)-3-hydroxyprop-2-en-1-one;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
CID 169055620
2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine
CID 168745315
1-[7-(4,4-dimethylcyclohexyl)-2-(3-methyl-2H-imidazol-2-id-1-yl)-3H-dibenzofuran-3-id-4-yl]-3-methyl-2H-imidazol-2-ide;2,6-di(phenyl)-4-trispiro[5.2.2.512.29.26]henicosan-15-ylpyridine;iridium;bis(iridium(3+));4-[4-(4-methylphenyl)phenyl]-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(4-methylphenyl)-2-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine;4-(4-phenylphenyl)-2-[3-[4-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 162248402
4-cyclopropyl-2-phenylpyridine;iridium;trimethyl-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)silane
CID 155608387
6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium
CID 168847191
2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine
CID 167425258
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
iridium;2-(6-phenyl-2-pyridinyl)phenol;2-(2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 171438813

Frequently Asked Questions

What is the IUPAC name of iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine?
The IUPAC name of iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine (CID 167337854) is iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine.
What is the SMILES notation for iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine?
The canonical SMILES for iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine is Cc1[c-]c(-c2nccc3cc(C4CCC5(CCCC5)CC4)ccc23)c2oc3ccccc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine?
The InChIKey is HYSJUSPXNLWKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30NO.C11H8N.Ir/c1-21-18-27-26-6-2-3-7-29(26)34-31(27)28(19-21)30-25-9-8-23(20-24(25)12-17-33-30)22-10-15-32(16-11-22)13-4-5-14-32;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-3,6-9,12,17-18,20,22H,4-5,10-11,13-16H2,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine?
iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine has a molecular weight of 791.01 g/mol, XLogP of 11.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine is sourced from PubChem (CID 167337854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).