5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole

C49H30N4 — CID 170109341

About 5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole

5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole (PubChem CID 170109341) has the molecular formula C49H30N4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
• PubChem CID: 170109341
• Molecular Formula: C49H30N4
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.25
• IUPAC Name: 5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4cc5ccccc5cc43)nc(-c3cc4c5ccccc5ccc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C49H30N4/c1-2-15-32(16-3-1)47-50-48(52-49(51-47)43-30-41-35-19-7-6-14-31(35)26-27-38(41)36-20-8-9-21-37(36)43)40-23-11-13-25-45(40)53-44-24-12-10-22-39(44)42-28-33-17-4-5-18-34(33)29-46(42)53/h1-30H
• InChIKey: JZRYXCOFTBMRIZ-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	12.58
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 5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?

The IUPAC name of 5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole (CID 170109341) is 5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole.

What is the SMILES notation for 5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?

The canonical SMILES for 5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole is c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4cc5ccccc5cc43)nc(-c3cc4c5ccccc5ccc4c4ccccc34)n2)cc1.

What is the InChIKey of 5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?

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

What are the key properties of 5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?

5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole has a molecular weight of 674.81 g/mol, XLogP of 12.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-chrysen-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 170109341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).