7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium

C28H27IrN2- — CID 140756461

IUPAC7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium
SMILESCc1cccc(C)c1-n1c(-c2[c-]cccc2)nc2cc3c(cc21)C1CCCC3CC1.[Ir]
InChIInChI=1S/C28H27N2.Ir/c1-18-8-6-9-19(2)27(18)30-26-17-24-21-13-7-12-20(14-15-21)23(24)16-25(26)29-28(30)22-10-4-3-5-11-22;/h3-6,8-10,16-17,20-21H,7,12-15H2,1-2H3;/q-1;
InChIKeyCPRSXADGPXYWIS-UHFFFAOYSA-N
MW583.76 g/mol
LogP7.25
Rot. Bonds2

About 7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium

7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium (PubChem CID 140756461) has the molecular formula C28H27IrN2- and a molecular weight of 583.76 g/mol. Its IUPAC name is 7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium.

Molecular Properties

Compound Name7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium
PubChem CID140756461
Molecular FormulaC28H27IrN2-
Molecular Weight583.76 g/mol
Exact Mass584.18
IUPAC Name7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium
SMILESCc1cccc(C)c1-n1c(-c2[c-]cccc2)nc2cc3c(cc21)C1CCCC3CC1.[Ir]
InChIInChI=1S/C28H27N2.Ir/c1-18-8-6-9-19(2)27(18)30-26-17-24-21-13-7-12-20(14-15-21)23(24)16-25(26)29-28(30)22-10-4-3-5-11-22;/h3-6,8-10,16-17,20-21H,7,12-15H2,1-2H3;/q-1;
InChIKeyCPRSXADGPXYWIS-UHFFFAOYSA-N
XLogP7.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 57.25
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)-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
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
1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium
CID 59546951
7-(2,6-dimethylphenyl)-6-(6-methyl-3-pyridinyl)-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 140756453
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
3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium
CID 58240240
iridium;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile
CID 155646358
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 140599983
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium
CID 166563942
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
1-[2,6-dicyclopentyl-4-(4-propan-2-ylphenyl)phenyl]-2-phenylimidazole;iridium
CID 58175683

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium?
The IUPAC name of 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) is 7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium.
What is the SMILES notation for 7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium?
The canonical SMILES for 7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium is Cc1cccc(C)c1-n1c(-c2[c-]cccc2)nc2cc3c(cc21)C1CCCC3CC1.[Ir].
What is the InChIKey of 7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium?
The InChIKey is CPRSXADGPXYWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2.Ir/c1-18-8-6-9-19(2)27(18)30-26-17-24-21-13-7-12-20(14-15-21)23(24)16-25(26)29-28(30)22-10-4-3-5-11-22;/h3-6,8-10,16-17,20-21H,7,12-15H2,1-2H3;/q-1;.
What are the key properties of 7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium?
7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium has a molecular weight of 583.76 g/mol, XLogP of 7.25, 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)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium is sourced from PubChem (CID 140756461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).