9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole

C49H30N4 — CID 58273517

About 9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole

9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole (PubChem CID 58273517) has the molecular formula C49H30N4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole
• PubChem CID: 58273517
• Molecular Formula: C49H30N4
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.25
• IUPAC Name: 9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4ccc5c(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)ccc6ccc3c4c65)n2)cc1
• InChI: InChI=1S/C49H30N4/c1-3-11-34(12-4-1)47-50-48(35-13-5-2-6-14-35)52-49(51-47)42-30-24-33-22-28-40-37(27-21-32-23-29-41(42)46(33)45(32)40)31-19-25-36(26-20-31)53-43-17-9-7-15-38(43)39-16-8-10-18-44(39)53/h1-30H
• InChIKey: OWDZYYSTMQRYGH-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole (CID 58273517) is 9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole.

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

The canonical SMILES for 9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4ccc5c(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)ccc6ccc3c4c65)n2)cc1.

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

The InChIKey is OWDZYYSTMQRYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4/c1-3-11-34(12-4-1)47-50-48(35-13-5-2-6-14-35)52-49(51-47)42-30-24-33-22-28-40-37(27-21-32-23-29-41(42)46(33)45(32)40)31-19-25-36(26-20-31)53-43-17-9-7-15-38(43)39-16-8-10-18-44(39)53/h1-30H.

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

9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole has a molecular weight of 674.81 g/mol, XLogP of 12.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]carbazole is sourced from PubChem (CID 58273517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).