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

C59H38N4 — CID 155087272

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

9-phenanthren-9-yl-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole (PubChem CID 155087272) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 9-phenanthren-9-yl-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-phenanthren-9-yl-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 155087272
• Molecular Formula: C59H38N4
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.31
• IUPAC Name: 9-phenanthren-9-yl-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6c7ccccc7n(-c7cc8ccccc8c8ccccc78)c6c5)n4)cc3)cc2)cc1
• InChI: InChI=1S/C59H38N4/c1-3-13-39(14-4-1)41-23-25-43(26-24-41)44-29-33-46(34-30-44)58-60-57(45-31-27-42(28-32-45)40-15-5-2-6-16-40)61-59(62-58)48-35-36-53-52-21-11-12-22-54(52)63(56(53)38-48)55-37-47-17-7-8-18-49(47)50-19-9-10-20-51(50)55/h1-38H
• InChIKey: RRJKXJQZTLRBGQ-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	15.28
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-phenanthren-9-yl-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 9-phenanthren-9-yl-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole (CID 155087272) is 9-phenanthren-9-yl-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole.

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

The canonical SMILES for 9-phenanthren-9-yl-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole is c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6c7ccccc7n(-c7cc8ccccc8c8ccccc78)c6c5)n4)cc3)cc2)cc1.

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

The InChIKey is RRJKXJQZTLRBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4/c1-3-13-39(14-4-1)41-23-25-43(26-24-41)44-29-33-46(34-30-44)58-60-57(45-31-27-42(28-32-45)40-15-5-2-6-16-40)61-59(62-58)48-35-36-53-52-21-11-12-22-54(52)63(56(53)38-48)55-37-47-17-7-8-18-49(47)50-19-9-10-20-51(50)55/h1-38H.

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

9-phenanthren-9-yl-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole has a molecular weight of 802.98 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenanthren-9-yl-2-[4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 155087272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).