11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole

C49H30N4 — CID 170109345

About 11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole

11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole (PubChem CID 170109345) has the molecular formula C49H30N4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole.

Molecular Properties

• Compound Name: 11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
• PubChem CID: 170109345
• Molecular Formula: C49H30N4
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.25
• IUPAC Name: 11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
• SMILES: c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6ccccc6c54)c3)nc(-c3cc4ccc5ccccc5c4c4ccccc34)n2)cc1
• InChI: InChI=1S/C49H30N4/c1-2-15-33(16-3-1)47-50-48(52-49(51-47)43-30-34-26-25-31-13-4-6-19-37(31)45(34)41-23-9-8-21-39(41)43)35-17-12-18-36(29-35)53-44-24-11-10-22-40(44)42-28-27-32-14-5-7-20-38(32)46(42)53/h1-30H
• InChIKey: LMBLTDSMTBUABY-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 11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole?

The IUPAC name of 11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole (CID 170109345) is 11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole.

What is the SMILES notation for 11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole?

The canonical SMILES for 11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6ccccc6c54)c3)nc(-c3cc4ccc5ccccc5c4c4ccccc34)n2)cc1.

What is the InChIKey of 11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole?

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

What are the key properties of 11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole?

11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]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 11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole is sourced from PubChem (CID 170109345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).