7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium

C29H29IrN2- — CID 140756565

IUPAC7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium
SMILESCc1cccc(C)c1-n1c(-c2[c-]cccc2)nc2cc3c(cc21)C1(C)CCC3(C)CC1.[Ir]
InChIInChI=1S/C29H29N2.Ir/c1-19-9-8-10-20(2)26(19)31-25-18-23-22(28(3)13-15-29(23,4)16-14-28)17-24(25)30-27(31)21-11-6-5-7-12-21;/h5-11,17-18H,13-16H2,1-4H3;/q-1;
InChIKeyJAWUZNCZIKGSHZ-UHFFFAOYSA-N
MW597.78 g/mol
LogP7.21
Rot. Bonds2

About 7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium

7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium (PubChem CID 140756565) has the molecular formula C29H29IrN2- and a molecular weight of 597.78 g/mol. Its IUPAC name is 7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium.

Molecular Properties

Compound Name7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium
PubChem CID140756565
Molecular FormulaC29H29IrN2-
Molecular Weight597.78 g/mol
Exact Mass598.20
IUPAC Name7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium
SMILESCc1cccc(C)c1-n1c(-c2[c-]cccc2)nc2cc3c(cc21)C1(C)CCC3(C)CC1.[Ir]
InChIInChI=1S/C29H29N2.Ir/c1-19-9-8-10-20(2)26(19)31-25-18-23-22(28(3)13-15-29(23,4)16-14-28)17-24(25)30-27(31)21-11-6-5-7-12-21;/h5-11,17-18H,13-16H2,1-4H3;/q-1;
InChIKeyJAWUZNCZIKGSHZ-UHFFFAOYSA-N
XLogP7.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 57.21
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

7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium
CID 140756461
1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium
CID 59546951
3-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f]benzimidazole;3-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-1,5,5,8,8-pentamethyl-6,7-dihydro-2H-benzo[f]benzimidazol-2-ide;iridium(3+)
CID 140789936
1,11-dimethyl-6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 118232219
iridium;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile
CID 155646358
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
CID 177076014
1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine
CID 153426888
iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 140756590
2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658342
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 140599983
2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium
CID 161210926

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium?
The IUPAC name of 7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium (CID 140756565) is 7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium.
What is the SMILES notation for 7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium?
The canonical SMILES for 7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium is Cc1cccc(C)c1-n1c(-c2[c-]cccc2)nc2cc3c(cc21)C1(C)CCC3(C)CC1.[Ir].
What is the InChIKey of 7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium?
The InChIKey is JAWUZNCZIKGSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2.Ir/c1-19-9-8-10-20(2)26(19)31-25-18-23-22(28(3)13-15-29(23,4)16-14-28)17-24(25)30-27(31)21-11-6-5-7-12-21;/h5-11,17-18H,13-16H2,1-4H3;/q-1;.
What are the key properties of 7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium?
7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium has a molecular weight of 597.78 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium is sourced from PubChem (CID 140756565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).