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

C31H27IrN3-2 — CID 170777097

IUPACiridium;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
SMILESCC(C)C1=Cc2cccc3nc(-c4[c-]cccc4)n(c23)C1.Cc1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C19H17N2.C12H10N.Ir/c1-13(2)16-11-15-9-6-10-17-18(15)21(12-16)19(20-17)14-7-4-3-5-8-14;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h3-7,9-11,13H,12H2,1-2H3;2-7,9H,1H3;/q2*-1;
InChIKeyFPEQHLSDJWJLSC-UHFFFAOYSA-N
MW633.80 g/mol
LogP7.41
Rot. Bonds3

About 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

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 (PubChem CID 170777097) has the molecular formula C31H27IrN3-2 and a molecular weight of 633.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;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
PubChem CID170777097
Molecular FormulaC31H27IrN3-2
Molecular Weight633.80 g/mol
Exact Mass634.18
IUPAC Nameiridium;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
SMILESCC(C)C1=Cc2cccc3nc(-c4[c-]cccc4)n(c23)C1.Cc1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C19H17N2.C12H10N.Ir/c1-13(2)16-11-15-9-6-10-17-18(15)21(12-16)19(20-17)14-7-4-3-5-8-14;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h3-7,9-11,13H,12H2,1-2H3;2-7,9H,1H3;/q2*-1;
InChIKeyFPEQHLSDJWJLSC-UHFFFAOYSA-N
XLogP7.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 57.41
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
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
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;7-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
CID 153426884
iridium;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine
CID 58435058
iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene
CID 170777117
carbanide;iridium;2-phenylquinoline;yttrium
CID 59824492
chloronickel;2,6-di(phenyl)pyridine
CID 153499161
pentakis(iridium);2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);5-phenyl-2-phenylpyridine;tetrakis(2-phenylpyridine)
CID 158247432
1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium;2-phenylquinoline
CID 140663295
carbanide;2-phenylquinoline;platinum
CID 21044184
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 155625049

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=Cc2cccc3nc(-c4[c-]cccc4)n(c23)C1.Cc1cccc(-c2[c-]cccc2)n1.[Ir].
What is the InChIKey of 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?
The InChIKey is FPEQHLSDJWJLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2.C12H10N.Ir/c1-13(2)16-11-15-9-6-10-17-18(15)21(12-16)19(20-17)14-7-4-3-5-8-14;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h3-7,9-11,13H,12H2,1-2H3;2-7,9H,1H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 633.80 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170777097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).