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

C49H30N4 — CID 170109348

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

11-[4-(4-chrysen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole (PubChem CID 170109348) has the molecular formula C49H30N4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 11-[4-(4-chrysen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole.

Molecular Properties

• Compound Name: 11-[4-(4-chrysen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
• PubChem CID: 170109348
• Molecular Formula: C49H30N4
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.25
• IUPAC Name: 11-[4-(4-chrysen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6ccccc6c54)cc3)nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)n2)cc1
• InChI: InChI=1S/C49H30N4/c1-2-12-34(13-3-1)47-50-48(52-49(51-47)36-19-18-33-23-27-40-38-14-6-4-10-31(38)22-28-41(40)44(33)30-36)35-20-25-37(26-21-35)53-45-17-9-8-16-42(45)43-29-24-32-11-5-7-15-39(32)46(43)53/h1-30H
• InChIKey: HKEKDOFPAJOGFR-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-[4-(4-chrysen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole?

The IUPAC name of 11-[4-(4-chrysen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole (CID 170109348) is 11-[4-(4-chrysen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole.

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

The canonical SMILES for 11-[4-(4-chrysen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6ccccc6c54)cc3)nc(-c3ccc4ccc5c6ccccc6ccc5c4c3)n2)cc1.

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

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

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

11-[4-(4-chrysen-3-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-[4-(4-chrysen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole is sourced from PubChem (CID 170109348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).