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

C59H38N4 — CID 139500830

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

9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole (PubChem CID 139500830) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole
• PubChem CID: 139500830
• Molecular Formula: C59H38N4
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.31
• IUPAC Name: 9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cc(-c5cc6ccccc6c6ccccc56)cc(-n5c6ccccc6c6ccccc65)c4)n3)c2)cc1
• InChI: InChI=1S/C59H38N4/c1-4-18-39(19-5-1)43-32-44(40-20-6-2-7-21-40)34-46(33-43)58-60-57(41-22-8-3-9-23-41)61-59(62-58)47-35-45(54-38-42-24-10-11-25-49(42)50-26-12-13-27-51(50)54)36-48(37-47)63-55-30-16-14-28-52(55)53-29-15-17-31-56(53)63/h1-38H
• InChIKey: CYDYCKCMFJLFDQ-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-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole?

The IUPAC name of 9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole (CID 139500830) is 9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole.

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

The canonical SMILES for 9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cc(-c5cc6ccccc6c6ccccc56)cc(-n5c6ccccc6c6ccccc65)c4)n3)c2)cc1.

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

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

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

9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]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-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole is sourced from PubChem (CID 139500830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).