iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine

C38H38IrN2-2 — CID 140789894

IUPACiridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine
SMILESCC1(C)CCCC(C)(C)c2cc(-c3ccccn3)[c-]cc21.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir]
InChIInChI=1S/C20H24N.C18H14N.Ir/c1-19(2)11-7-12-20(3,4)17-14-15(9-10-16(17)19)18-8-5-6-13-21-18;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;/h5-6,8,10,13-14H,7,11-12H2,1-4H3;2-10,12-13H,1H3;/q2*-1;
InChIKeyJFHZJTUGNATOKT-UHFFFAOYSA-N
MW714.95 g/mol
LogP9.81
Rot. Bonds3

About iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine

iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine (PubChem CID 140789894) has the molecular formula C38H38IrN2-2 and a molecular weight of 714.95 g/mol. Its IUPAC name is iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine.

Molecular Properties

Compound Nameiridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine
PubChem CID140789894
Molecular FormulaC38H38IrN2-2
Molecular Weight714.95 g/mol
Exact Mass715.27
IUPAC Nameiridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine
SMILESCC1(C)CCCC(C)(C)c2cc(-c3ccccn3)[c-]cc21.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir]
InChIInChI=1S/C20H24N.C18H14N.Ir/c1-19(2)11-7-12-20(3,4)17-14-15(9-10-16(17)19)18-8-5-6-13-21-18;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;/h5-6,8,10,13-14H,7,11-12H2,1-4H3;2-10,12-13H,1H3;/q2*-1;
InChIKeyJFHZJTUGNATOKT-UHFFFAOYSA-N
XLogP9.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 59.81
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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Frequently Asked Questions

What is the IUPAC name of iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine?
The IUPAC name of iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine (CID 140789894) is iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine.
What is the SMILES notation for iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine?
The canonical SMILES for iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine is CC1(C)CCCC(C)(C)c2cc(-c3ccccn3)[c-]cc21.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir].
What is the InChIKey of iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine?
The InChIKey is JFHZJTUGNATOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N.C18H14N.Ir/c1-19(2)11-7-12-20(3,4)17-14-15(9-10-16(17)19)18-8-5-6-13-21-18;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;/h5-6,8,10,13-14H,7,11-12H2,1-4H3;2-10,12-13H,1H3;/q2*-1;.
What are the key properties of iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine?
iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine has a molecular weight of 714.95 g/mol, XLogP of 9.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-methyl-5-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine is sourced from PubChem (CID 140789894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).