2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole

C32H30IrN2O-2 — CID 153493010

IUPAC2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole
SMILESCC(C)c1ccnc(-c2[c-]ccc(C3CCCC3)c2)c1.[Ir].[c-]1ccccc1-c1noc2ccccc12
InChIInChI=1S/C19H22N.C13H8NO.Ir/c1-14(2)16-10-11-20-19(13-16)18-9-5-8-17(12-18)15-6-3-4-7-15;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;/h5,8,10-15H,3-4,6-7H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyVJWJRYYRVSHPJC-UHFFFAOYSA-N
MW650.82 g/mol
LogP8.62
Rot. Bonds4

About 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole

2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole (PubChem CID 153493010) has the molecular formula C32H30IrN2O-2 and a molecular weight of 650.82 g/mol. Its IUPAC name is 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole.

Molecular Properties

Compound Name2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole
PubChem CID153493010
Molecular FormulaC32H30IrN2O-2
Molecular Weight650.82 g/mol
Exact Mass651.20
IUPAC Name2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole
SMILESCC(C)c1ccnc(-c2[c-]ccc(C3CCCC3)c2)c1.[Ir].[c-]1ccccc1-c1noc2ccccc12
InChIInChI=1S/C19H22N.C13H8NO.Ir/c1-14(2)16-10-11-20-19(13-16)18-9-5-8-17(12-18)15-6-3-4-7-15;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;/h5,8,10-15H,3-4,6-7H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyVJWJRYYRVSHPJC-UHFFFAOYSA-N
XLogP8.62
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
3-{3-[4-(1,2-Benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
CID 13078389
7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
5-[(5-Methyl-3-pyridinyl)methyl]-3-phenyl-1,2-oxazole
CID 137651298
US10745401, Example 84
CID 146641085
US10745401, Example 12
CID 146641328
US10745401, Example 103
CID 146343466
US10745401, Example 15
CID 146343543
US10745401, Example 82
CID 146344651
US10745401, Example 87
CID 146641086
US10745401, Example 135
CID 146641506

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole?
The IUPAC name of 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole (CID 153493010) is 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole.
What is the SMILES notation for 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole?
The canonical SMILES for 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole is CC(C)c1ccnc(-c2[c-]ccc(C3CCCC3)c2)c1.[Ir].[c-]1ccccc1-c1noc2ccccc12.
What is the InChIKey of 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole?
The InChIKey is VJWJRYYRVSHPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N.C13H8NO.Ir/c1-14(2)16-10-11-20-19(13-16)18-9-5-8-17(12-18)15-6-3-4-7-15;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;/h5,8,10-15H,3-4,6-7H2,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole?
2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole has a molecular weight of 650.82 g/mol, XLogP of 8.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole is sourced from PubChem (CID 153493010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).