10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine

C32H29IrN3-2 — CID 170777056

IUPAC10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine
SMILESCC(C)(C)CC1=Cc2cccc3nc(-c4[c-]cccc4)n(c23)C1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H21N2.C11H8N.Ir/c1-21(2,3)13-15-12-17-10-7-11-18-19(17)23(14-15)20(22-18)16-8-5-4-6-9-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-12H,13-14H2,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyKTQFOPLPLAMLLH-UHFFFAOYSA-N
MW647.82 g/mol
LogP7.88
Rot. Bonds3

About 10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine

10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine (PubChem CID 170777056) has the molecular formula C32H29IrN3-2 and a molecular weight of 647.82 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine.

Molecular Properties

Compound Name10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine
PubChem CID170777056
Molecular FormulaC32H29IrN3-2
Molecular Weight647.82 g/mol
Exact Mass648.20
IUPAC Name10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine
SMILESCC(C)(C)CC1=Cc2cccc3nc(-c4[c-]cccc4)n(c23)C1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H21N2.C11H8N.Ir/c1-21(2,3)13-15-12-17-10-7-11-18-19(17)23(14-15)20(22-18)16-8-5-4-6-9-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-12H,13-14H2,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyKTQFOPLPLAMLLH-UHFFFAOYSA-N
XLogP7.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 57.88
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

iridium;10-methyl-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-methyl-6-phenylpyridine
CID 170777199
iridium;2-methyl-6-phenylpyridine;2-phenyl-10-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene
CID 170777097
iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-phenylpyridine
CID 170777146
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;7-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
CID 153426884
iridium;4-methyl-1-phenyl-2-phenylimidazo[4,5-c]quinoline;2-phenylpyridine
CID 164827342
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine
CID 172522984
iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
CID 58281788
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine
CID 153426888
2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium
CID 58162023
iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
CID 153426870

Frequently Asked Questions

What is the IUPAC name of 10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine?
The IUPAC name of 10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine (CID 170777056) is 10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine.
What is the SMILES notation for 10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine?
The canonical SMILES for 10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine is CC(C)(C)CC1=Cc2cccc3nc(-c4[c-]cccc4)n(c23)C1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine?
The InChIKey is KTQFOPLPLAMLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2.C11H8N.Ir/c1-21(2,3)13-15-12-17-10-7-11-18-19(17)23(14-15)20(22-18)16-8-5-4-6-9-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-12H,13-14H2,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of 10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine?
10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine has a molecular weight of 647.82 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2-dimethylpropyl)-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;iridium;2-phenylpyridine is sourced from PubChem (CID 170777056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).