2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole

C60H38N4 — CID 163645483

About 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole (PubChem CID 163645483) has the molecular formula C60H38N4 and a molecular weight of 814.99 g/mol. Its IUPAC name is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole.

Molecular Properties

• Compound Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole
• PubChem CID: 163645483
• Molecular Formula: C60H38N4
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.31
• IUPAC Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5cc(C6(c7ccccc7)c7ccccc7-c7ccccc76)ccc5n(-c5ccc6c(ccc7ccccc76)c5)c4c3)n2)cc1
• InChI: InChI=1S/C60H38N4/c1-4-17-40(18-5-1)57-61-58(41-19-6-2-7-20-41)63-59(62-57)43-30-33-51-52-38-45(60(44-21-8-3-9-22-44)53-26-14-12-24-49(53)50-25-13-15-27-54(50)60)31-35-55(52)64(56(51)37-43)46-32-34-48-42(36-46)29-28-39-16-10-11-23-47(39)48/h1-38H
• InChIKey: IHVWVMYUPMQYGQ-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	14.64
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 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole?

The IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole (CID 163645483) is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole.

What is the SMILES notation for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole?

The canonical SMILES for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5cc(C6(c7ccccc7)c7ccccc7-c7ccccc76)ccc5n(-c5ccc6c(ccc7ccccc76)c5)c4c3)n2)cc1.

What is the InChIKey of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole?

The InChIKey is IHVWVMYUPMQYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4/c1-4-17-40(18-5-1)57-61-58(41-19-6-2-7-20-41)63-59(62-57)43-30-33-51-52-38-45(60(44-21-8-3-9-22-44)53-26-14-12-24-49(53)50-25-13-15-27-54(50)60)31-35-55(52)64(56(51)37-43)46-32-34-48-42(36-46)29-28-39-16-10-11-23-47(39)48/h1-38H.

What are the key properties of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole?

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole has a molecular weight of 814.99 g/mol, XLogP of 14.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenanthren-2-yl-6-(9-phenylfluoren-9-yl)carbazole is sourced from PubChem (CID 163645483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).