iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole

C31H32IrN4-2 — CID 59522884

IUPACiridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole
SMILESCC(C)(C)CC(C)(C)c1cc[c-]c(-n2nc3ccccc3n2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H24N3.C11H8N.Ir/c1-19(2,3)14-20(4,5)15-9-8-10-16(13-15)23-21-17-11-6-7-12-18(17)22-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-9,11-13H,14H2,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyOOXYCALEXYJAAI-UHFFFAOYSA-N
MW652.84 g/mol
LogP7.48
Rot. Bonds4

About iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole

iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole (PubChem CID 59522884) has the molecular formula C31H32IrN4-2 and a molecular weight of 652.84 g/mol. Its IUPAC name is iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole
PubChem CID59522884
Molecular FormulaC31H32IrN4-2
Molecular Weight652.84 g/mol
Exact Mass653.23
IUPAC Nameiridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole
SMILESCC(C)(C)CC(C)(C)c1cc[c-]c(-n2nc3ccccc3n2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H24N3.C11H8N.Ir/c1-19(2,3)14-20(4,5)15-9-8-10-16(13-15)23-21-17-11-6-7-12-18(17)22-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-9,11-13H,14H2,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyOOXYCALEXYJAAI-UHFFFAOYSA-N
XLogP7.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[[6-(2-Fluorophenyl)-3-pyridinyl]methyl]benzotriazole
CID 155522079
9-Pyrido[3,4-b]indol-9-ylpyrido[3,4-b]indole
CID 86059681
US10189845, Example 50
CID 121390900
1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
CID 132099523
1-[(3-Fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[4,5-b]pyridine
CID 121339187
1-[(2-Fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[4,5-b]pyridine
CID 121339251
1-[(4-Fluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[4,5-b]pyridine
CID 121339252
1-[4,5-Dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole
CID 129170439
1-[4-Methyl-6-(2,2,2-trifluoroethyl)-3-pyridinyl]benzotriazole
CID 138475211
N-[2-(4-fluorophenyl)ethyl]-N-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine
CID 142680934
N-but-3-enyl-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine
CID 142680937
N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-amine
CID 142680950

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole?
The IUPAC name of iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole (CID 59522884) is iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole.
What is the SMILES notation for iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole?
The canonical SMILES for iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole is CC(C)(C)CC(C)(C)c1cc[c-]c(-n2nc3ccccc3n2)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole?
The InChIKey is OOXYCALEXYJAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N3.C11H8N.Ir/c1-19(2,3)14-20(4,5)15-9-8-10-16(13-15)23-21-17-11-6-7-12-18(17)22-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-9,11-13H,14H2,1-5H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole?
iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole has a molecular weight of 652.84 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole is sourced from PubChem (CID 59522884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).