iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene

C22H23IrN2- — CID 140756590

IUPACiridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
SMILESCC(C)n1c(-c2[c-]cccc2)nc2cc3c(cc21)C1CCC3CC1.[Ir]
InChIInChI=1S/C22H23N2.Ir/c1-14(2)24-21-13-19-16-10-8-15(9-11-16)18(19)12-20(21)23-22(24)17-6-4-3-5-7-17;/h3-6,12-16H,8-11H2,1-2H3;/q-1;
InChIKeyVTAYQHRMHLQSGC-UHFFFAOYSA-N
MW507.66 g/mol
LogP5.84
Rot. Bonds2

About iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene

iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene (PubChem CID 140756590) has the molecular formula C22H23IrN2- and a molecular weight of 507.66 g/mol. Its IUPAC name is iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene.

Molecular Properties

Compound Nameiridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
PubChem CID140756590
Molecular FormulaC22H23IrN2-
Molecular Weight507.66 g/mol
Exact Mass508.15
IUPAC Nameiridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
SMILESCC(C)n1c(-c2[c-]cccc2)nc2cc3c(cc21)C1CCC3CC1.[Ir]
InChIInChI=1S/C22H23N2.Ir/c1-14(2)24-21-13-19-16-10-8-15(9-11-16)18(19)12-20(21)23-22(24)17-6-4-3-5-7-17;/h3-6,12-16H,8-11H2,1-2H3;/q-1;
InChIKeyVTAYQHRMHLQSGC-UHFFFAOYSA-N
XLogP5.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.84
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
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
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
1-[2,6-dicyclopentyl-4-(4-propan-2-ylphenyl)phenyl]-2-phenylimidazole;iridium
CID 58175683
1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium
CID 59546951
2-cyclopropyl-1-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322840
3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium
CID 58240240
(4-cyclopentyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium
CID 140739402
3-(1-propan-2-ylbenzimidazol-2-yl)cyclopentan-1-amine
CID 66032382
1-cyclohexyl-5-methyl-2-phenylimidazole;iridium
CID 58162897
iridium;phenylbenzene
CID 58599975
iridium;1-[4-(4-phenylcyclohexyl)-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzimidazole;2-phenylpyridine
CID 164750060

Frequently Asked Questions

What is the IUPAC name of iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene?
The IUPAC name of 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) is iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene.
What is the SMILES notation for iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene?
The canonical SMILES for iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene is CC(C)n1c(-c2[c-]cccc2)nc2cc3c(cc21)C1CCC3CC1.[Ir].
What is the InChIKey of iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene?
The InChIKey is VTAYQHRMHLQSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2.Ir/c1-14(2)24-21-13-19-16-10-8-15(9-11-16)18(19)12-20(21)23-22(24)17-6-4-3-5-7-17;/h3-6,12-16H,8-11H2,1-2H3;/q-1;.
What are the key properties of iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene?
iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene has a molecular weight of 507.66 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-phenyl-7-propan-2-yl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene is sourced from PubChem (CID 140756590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).