3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole

C40H32N4 — CID 126728070

About 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole (PubChem CID 126728070) has the molecular formula C40H32N4 and a molecular weight of 568.72 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole.

Molecular Properties

• Compound Name: 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole
• PubChem CID: 126728070
• Molecular Formula: C40H32N4
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.26
• IUPAC Name: 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole
• SMILES: C/C=C\C=C(/CC)n1c2ccccc2c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc21
• InChI: InChI=1S/C40H32N4/c1-3-5-21-33(4-2)44-36-23-13-12-22-34(36)35-27-31(24-25-37(35)44)30-19-14-20-32(26-30)40-42-38(28-15-8-6-9-16-28)41-39(43-40)29-17-10-7-11-18-29/h3,5-27H,4H2,1-2H3/b5-3-,33-21+
• InChIKey: UHIQUBSVJVCKDA-YCZREUMVSA-N
• XLogP: 10.47
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole?

The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole (CID 126728070) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole.

What is the SMILES notation for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole?

The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole is C/C=C\C=C(/CC)n1c2ccccc2c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc21.

What is the InChIKey of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole?

The InChIKey is UHIQUBSVJVCKDA-YCZREUMVSA-N. The full InChI is InChI=1S/C40H32N4/c1-3-5-21-33(4-2)44-36-23-13-12-22-34(36)35-27-31(24-25-37(35)44)30-19-14-20-32(26-30)40-42-38(28-15-8-6-9-16-28)41-39(43-40)29-17-10-7-11-18-29/h3,5-27H,4H2,1-2H3/b5-3-,33-21+.

What are the key properties of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole?

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole has a molecular weight of 568.72 g/mol, XLogP of 10.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-[(3E,5Z)-hepta-3,5-dien-3-yl]carbazole is sourced from PubChem (CID 126728070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).