2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)

C43H34IrN3 — CID 59005128

IUPAC2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
SMILESCC=C(C)c1ccc(-c2c[c-]c(-c3ccccn3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H18N.2C11H8N.Ir/c1-3-16(2)17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-6-4-5-15-22-21;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-13,15H,1-2H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyZASFOACIWLEUFR-UHFFFAOYSA-N
MW784.98 g/mol
LogP10.73
Rot. Bonds5

About 2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)

2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) (PubChem CID 59005128) has the molecular formula C43H34IrN3 and a molecular weight of 784.98 g/mol. Its IUPAC name is 2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

Compound Name2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
PubChem CID59005128
Molecular FormulaC43H34IrN3
Molecular Weight784.98 g/mol
Exact Mass785.24
IUPAC Name2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
SMILESCC=C(C)c1ccc(-c2c[c-]c(-c3ccccn3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H18N.2C11H8N.Ir/c1-3-16(2)17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-6-4-5-15-22-21;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-13,15H,1-2H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyZASFOACIWLEUFR-UHFFFAOYSA-N
XLogP10.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.98
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) with MolForge

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Related Compounds

phenyl-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methanone;platinum
CID 59538579
bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);platinum(2+)
CID 58939535
tris(iridium(3+));tris(2-phenylpyridine);hexakis(9-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]carbazole)
CID 162273497
2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156336
iridium;tris(2-phenylpyridine)
CID 23386734
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CID 58163263
1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine)
CID 59156291
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
chlorozinc(1+);2-phenylpyridine
CID 59773311
4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine
CID 170523980
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)?
The IUPAC name of 2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) (CID 59005128) is 2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine).
What is the SMILES notation for 2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)?
The canonical SMILES for 2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) is CC=C(C)c1ccc(-c2c[c-]c(-c3ccccn3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)?
The InChIKey is ZASFOACIWLEUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N.2C11H8N.Ir/c1-3-16(2)17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-6-4-5-15-22-21;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-13,15H,1-2H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of 2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)?
2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 784.98 g/mol, XLogP of 10.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 59005128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).