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

C29H23IrN3-2 — CID 170777199

IUPACiridium;10-methyl-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-methyl-6-phenylpyridine
SMILESCC1=Cc2cccc3nc(-c4[c-]cccc4)n(c23)C1.Cc1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C17H13N2.C12H10N.Ir/c1-12-10-14-8-5-9-15-16(14)19(11-12)17(18-15)13-6-3-2-4-7-13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-6,8-10H,11H2,1H3;2-7,9H,1H3;/q2*-1;
InChIKeyMRDMWRBBTCIEFO-UHFFFAOYSA-N
MW605.74 g/mol
LogP6.78
Rot. Bonds2

About 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

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 (PubChem CID 170777199) has the molecular formula C29H23IrN3-2 and a molecular weight of 605.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;10-methyl-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-methyl-6-phenylpyridine
PubChem CID170777199
Molecular FormulaC29H23IrN3-2
Molecular Weight605.74 g/mol
Exact Mass606.15
IUPAC Nameiridium;10-methyl-2-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene;2-methyl-6-phenylpyridine
SMILESCC1=Cc2cccc3nc(-c4[c-]cccc4)n(c23)C1.Cc1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C17H13N2.C12H10N.Ir/c1-12-10-14-8-5-9-15-16(14)19(11-12)17(18-15)13-6-3-2-4-7-13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-6,8-10H,11H2,1H3;2-7,9H,1H3;/q2*-1;
InChIKeyMRDMWRBBTCIEFO-UHFFFAOYSA-N
XLogP6.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 56.78
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;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
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;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine
CID 58435058
chloronickel;2,6-di(phenyl)pyridine
CID 153499161
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 155625049
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
carbanide;iridium;2-phenylquinoline;yttrium
CID 59824492
iridium;4-methyl-1-phenyl-2-phenylimidazo[4,5-c]quinoline;2-phenylpyridine
CID 164827342
iridium;phenylbenzene
CID 58599975
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
CID 59500229
3,5-dimethyl-2-phenylpyrazine;iridium
CID 58894530

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=Cc2cccc3nc(-c4[c-]cccc4)n(c23)C1.Cc1cccc(-c2[c-]cccc2)n1.[Ir].
What is the InChIKey of 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?
The InChIKey is MRDMWRBBTCIEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2.C12H10N.Ir/c1-12-10-14-8-5-9-15-16(14)19(11-12)17(18-15)13-6-3-2-4-7-13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-6,8-10H,11H2,1H3;2-7,9H,1H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 605.74 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170777199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).