iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine

C30H21IrN3-2 — CID 168821601

IUPACiridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
SMILES[C-]#[N+]c1cc[c-]c(-c2cc(C)c(-c3ccccc3)cn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H13N2.C11H8N.Ir/c1-14-11-19(16-9-6-10-17(12-16)20-2)21-13-18(14)15-7-4-3-5-8-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8,10-13H,1H3;1-6,8-9H;/q2*-1;
InChIKeyGWNJSSGLDCKPRL-UHFFFAOYSA-N
MW615.74 g/mol
LogP7.62
Rot. Bonds3

About iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine

iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine (PubChem CID 168821601) has the molecular formula C30H21IrN3-2 and a molecular weight of 615.74 g/mol. Its IUPAC name is iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
PubChem CID168821601
Molecular FormulaC30H21IrN3-2
Molecular Weight615.74 g/mol
Exact Mass616.14
IUPAC Nameiridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
SMILES[C-]#[N+]c1cc[c-]c(-c2cc(C)c(-c3ccccc3)cn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H13N2.C11H8N.Ir/c1-14-11-19(16-9-6-10-17(12-16)20-2)21-13-18(14)15-7-4-3-5-8-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8,10-13H,1H3;1-6,8-9H;/q2*-1;
InChIKeyGWNJSSGLDCKPRL-UHFFFAOYSA-N
XLogP7.62
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 57.62
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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Related Compounds

iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
iridium;3-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine
CID 168821560
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
iridium;5-(3-isocyanophenyl)-4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 176849305
iridium;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine
CID 58435058
iridium;4-methyl-5-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168822016
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 161433319
2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine
CID 168821652
4-hydroxypent-3-en-2-one;pentakis(iridium);tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 159227888

Frequently Asked Questions

What is the IUPAC name of iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine?
The IUPAC name of iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine (CID 168821601) is iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine.
What is the SMILES notation for iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine?
The canonical SMILES for iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine is [C-]#[N+]c1cc[c-]c(-c2cc(C)c(-c3ccccc3)cn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine?
The InChIKey is GWNJSSGLDCKPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N2.C11H8N.Ir/c1-14-11-19(16-9-6-10-17(12-16)20-2)21-13-18(14)15-7-4-3-5-8-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8,10-13H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine?
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine has a molecular weight of 615.74 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine is sourced from PubChem (CID 168821601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).