8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline

C45H33N5 — CID 139297111

About 8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline

8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline (PubChem CID 139297111) has the molecular formula C45H33N5 and a molecular weight of 643.79 g/mol. Its IUPAC name is 8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline
• PubChem CID: 139297111
• Molecular Formula: C45H33N5
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.27
• IUPAC Name: 8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline
• SMILES: C/C(=C\C=C(/C)c1cccc2cccnc12)c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3cccc4cccnc34)cc2)n1
• InChI: InChI=1S/C45H33N5/c1-30(39-16-6-12-35-14-8-28-46-41(35)39)18-19-31(2)43-48-44(37-24-20-33(21-25-37)32-10-4-3-5-11-32)50-45(49-43)38-26-22-34(23-27-38)40-17-7-13-36-15-9-29-47-42(36)40/h3-29H,1-2H3/b30-18+,31-19+
• InChIKey: GYYJAZMORCWAMN-GFTXTJKWSA-N
• XLogP: 11.14
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline?

The IUPAC name of 8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline (CID 139297111) is 8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline.

What is the SMILES notation for 8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline?

The canonical SMILES for 8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline is C/C(=C\C=C(/C)c1cccc2cccnc12)c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3cccc4cccnc34)cc2)n1.

What is the InChIKey of 8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline?

The InChIKey is GYYJAZMORCWAMN-GFTXTJKWSA-N. The full InChI is InChI=1S/C45H33N5/c1-30(39-16-6-12-35-14-8-28-46-41(35)39)18-19-31(2)43-48-44(37-24-20-33(21-25-37)32-10-4-3-5-11-32)50-45(49-43)38-26-22-34(23-27-38)40-17-7-13-36-15-9-29-47-42(36)40/h3-29H,1-2H3/b30-18+,31-19+.

What are the key properties of 8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline?

8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline has a molecular weight of 643.79 g/mol, XLogP of 11.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline is sourced from PubChem (CID 139297111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).