2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline

C112H69F7Ir5N14-8 — CID 159937182

About 2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline

2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline (PubChem CID 159937182) has the molecular formula C112H69F7Ir5N14-8 and a molecular weight of 2704.95 g/mol. Its IUPAC name is 2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline
• PubChem CID: 159937182
• Molecular Formula: C112H69F7Ir5N14-8
• Molecular Weight: 2704.95 g/mol
• Exact Mass: 2707.39
• IUPAC Name: 2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline
• SMILES: FC(F)(F)c1cc[c-]c(-c2ncnc3ccccc23)c1.Fc1nc(-c2[c-]ccc(C(F)(F)F)c2)c2ccccc2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ncc2ccccc2n1.[c-]1ccccc1-c1ncnc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12
• InChI: InChI=1S/C15H7F4N2.C15H8F3N2.C15H10N.4C14H9N2.C11H8N.5Ir/c16-14-20-12-7-2-1-6-11(12)13(21-14)9-4-3-5-10(8-9)15(17,18)19;16-15(17,18)11-5-3-4-10(8-11)14-12-6-1-2-7-13(12)19-9-20-14;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;3*1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)15-10-16-14;1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h1-3,5-8H;1-3,5-9H;1-6,8-11H;4*1-6,8-10H;1-6,8-9H;;;;;/q8*-1
• InChIKey: KVBJTTBHBKTARI-UHFFFAOYSA-N
• XLogP: 27.00
• TPSA: 180.46 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2704.95
LogP ≤ 5	27.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline?

The IUPAC name of 2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline (CID 159937182) is 2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline.

What is the SMILES notation for 2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline?

The canonical SMILES for 2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline is FC(F)(F)c1cc[c-]c(-c2ncnc3ccccc23)c1.Fc1nc(-c2[c-]ccc(C(F)(F)F)c2)c2ccccc2n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ncc2ccccc2n1.[c-]1ccccc1-c1ncnc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12.

What is the InChIKey of 2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline?

The InChIKey is KVBJTTBHBKTARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F4N2.C15H8F3N2.C15H10N.4C14H9N2.C11H8N.5Ir/c16-14-20-12-7-2-1-6-11(12)13(21-14)9-4-3-5-10(8-9)15(17,18)19;16-15(17,18)11-5-3-4-10(8-11)14-12-6-1-2-7-13(12)19-9-20-14;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;3*1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)15-10-16-14;1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h1-3,5-8H;1-3,5-9H;1-6,8-11H;4*1-6,8-10H;1-6,8-9H;;;;;/q8*-1;;;;;.

What are the key properties of 2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline?

2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline has a molecular weight of 2704.95 g/mol, XLogP of 27.00, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline;pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinazoline;tris(4-phenylquinazoline);4-[3-(trifluoromethyl)benzene-6-id-1-yl]quinazoline is sourced from PubChem (CID 159937182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).