15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine

C36H26IrN2O-2 — CID 154625647

IUPAC15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine
SMILESCc1[c-]c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc(C)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C24H16NO.C12H10N.Ir/c1-14-10-15(2)12-16(11-14)22-13-20-17-6-3-4-7-18(17)24(26)19-8-5-9-21(25-22)23(19)20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-11,13H,1-2H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyXBPVIPWXNPLIQM-UHFFFAOYSA-N
MW694.83 g/mol
LogP8.38
Rot. Bonds2

About 15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine

15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine (PubChem CID 154625647) has the molecular formula C36H26IrN2O-2 and a molecular weight of 694.83 g/mol. Its IUPAC name is 15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine
PubChem CID154625647
Molecular FormulaC36H26IrN2O-2
Molecular Weight694.83 g/mol
Exact Mass695.17
IUPAC Name15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine
SMILESCc1[c-]c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc(C)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C24H16NO.C12H10N.Ir/c1-14-10-15(2)12-16(11-14)22-13-20-17-6-3-4-7-18(17)24(26)19-8-5-9-21(25-22)23(19)20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-11,13H,1-2H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyXBPVIPWXNPLIQM-UHFFFAOYSA-N
XLogP8.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine with MolForge

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Related Compounds

6-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]quinolin-7-one;iridium;5-methyl-2-phenylpyridine
CID 154625685
iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine
CID 59621959
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766
tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
CID 158490047
CID 162486024
CID 162486024
15-(3,5-dimethylphenyl)-4-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
CID 154625704
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-4-methylquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);tris(5-methyl-2-phenylpyridine)
CID 160713127
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine
CID 159459244
CID 169025676
CID 169025676

Frequently Asked Questions

What is the IUPAC name of 15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine (CID 154625647) is 15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine is Cc1[c-]c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc(C)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine?
The InChIKey is XBPVIPWXNPLIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NO.C12H10N.Ir/c1-14-10-15(2)12-16(11-14)22-13-20-17-6-3-4-7-18(17)24(26)19-8-5-9-21(25-22)23(19)20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-11,13H,1-2H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine?
15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine has a molecular weight of 694.83 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3,5-dimethylbenzene-6-id-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 154625647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).