[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline

C145H120Ir6N8O7-8 — CID 157105282

About [4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline

[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline (PubChem CID 157105282) has the molecular formula C145H120Ir6N8O7-8 and a molecular weight of 3239.91 g/mol. Its IUPAC name is [4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline.

Molecular Properties

• Compound Name: [4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline
• PubChem CID: 157105282
• Molecular Formula: C145H120Ir6N8O7-8
• Molecular Weight: 3239.91 g/mol
• Exact Mass: 3242.71
• IUPAC Name: [4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1ccc(-c2[c-]cc(C(=O)c3ccccc3)cc2)nc1.[C-]1=C(c2ccc3ccccc3n2)CCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1cc(-c2ccccc2)c2ccccc2n1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C22H20NO.C21H14N.C17H12N.3C15H10N.C14H12N.C11H8N.3C5H8O2.6Ir/c1-22(2,3)19-13-14-20(23-15-19)16-9-11-18(12-10-16)21(24)17-7-5-4-6-8-17;1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)15-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;/h4-9,11-15H,1-3H3;1-11,13-15H;1-9,11-13H;1-8,10-11H;1-7,9-11H;1-6,8-11H;3-4,7-10H,1-2,5H2;1-6,8-9H;3*3,6H,1-2H3;;;;;;/q8*-1
• InChIKey: ACHXVZAVMSJVJQ-UHFFFAOYSA-N
• XLogP: 35.02
• TPSA: 232.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3239.91
LogP ≤ 5	35.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline?

The IUPAC name of [4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline (CID 157105282) is [4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline.

What is the SMILES notation for [4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline?

The canonical SMILES for [4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1ccc(-c2[c-]cc(C(=O)c3ccccc3)cc2)nc1.[C-]1=C(c2ccc3ccccc3n2)CCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1cc(-c2ccccc2)c2ccccc2n1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of [4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline?

The InChIKey is ACHXVZAVMSJVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO.C21H14N.C17H12N.3C15H10N.C14H12N.C11H8N.3C5H8O2.6Ir/c1-22(2,3)19-13-14-20(23-15-19)16-9-11-18(12-10-16)21(24)17-7-5-4-6-8-17;1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)15-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;/h4-9,11-15H,1-3H3;1-11,13-15H;1-9,11-13H;1-8,10-11H;1-7,9-11H;1-6,8-11H;3-4,7-10H,1-2,5H2;1-6,8-9H;3*3,6H,1-2H3;;;;;;/q8*-1;;;;;;;;;.

What are the key properties of [4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline?

[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline has a molecular weight of 3239.91 g/mol, XLogP of 35.02, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-phenylmethanone;2-(cyclopenten-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;4-phenyl-2-phenylpyridine;4-phenyl-2-phenylquinoline;2-phenylpyridine;2-phenylquinoline is sourced from PubChem (CID 157105282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).