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

C37H36IrN2-2 — CID 140789972

IUPACiridium;4-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.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C20H24N.C17H12N.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;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h5-6,8,10,13-14H,7,11-12H2,1-4H3;1-9,11-13H;/q2*-1;
InChIKeyTZBPWHGABLZJHG-UHFFFAOYSA-N
MW700.93 g/mol
LogP9.50
Rot. Bonds3

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

iridium;4-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine (PubChem CID 140789972) has the molecular formula C37H36IrN2-2 and a molecular weight of 700.93 g/mol. Its IUPAC name is iridium;4-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-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine
PubChem CID140789972
Molecular FormulaC37H36IrN2-2
Molecular Weight700.93 g/mol
Exact Mass701.25
IUPAC Nameiridium;4-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.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C20H24N.C17H12N.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;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h5-6,8,10,13-14H,7,11-12H2,1-4H3;1-9,11-13H;/q2*-1;
InChIKeyTZBPWHGABLZJHG-UHFFFAOYSA-N
XLogP9.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 59.50
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-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-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine (CID 140789972) is iridium;4-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-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-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.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of iridium;4-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine?
The InChIKey is TZBPWHGABLZJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N.C17H12N.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;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h5-6,8,10,13-14H,7,11-12H2,1-4H3;1-9,11-13H;/q2*-1;.
What are the key properties of iridium;4-phenyl-2-phenylpyridine;2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine?
iridium;4-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 700.93 g/mol, XLogP of 9.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-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 140789972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).