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

C63H42N4 — CID 137213155

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

9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole (PubChem CID 137213155) has the molecular formula C63H42N4 and a molecular weight of 855.06 g/mol. Its IUPAC name is 9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole
• PubChem CID: 137213155
• Molecular Formula: C63H42N4
• Molecular Weight: 855.06 g/mol
• Exact Mass: 854.34
• IUPAC Name: 9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole
• SMILES: c1ccc(C2=NC(c3ccc(-n4c5ccc(-c6cccc(-c7cc8ccccc8c8ccccc78)c6)cc5c5cc(-c6ccc7ccccc7c6)ccc54)cc3)=NC(c3ccccc3)N2)cc1
• InChI: InChI=1S/C63H42N4/c1-3-15-42(16-4-1)61-64-62(43-17-5-2-6-18-43)66-63(65-61)44-28-32-52(33-29-44)67-59-34-30-48(38-57(59)58-39-49(31-35-60(58)67)47-27-26-41-14-7-8-19-45(41)36-47)46-21-13-22-50(37-46)56-40-51-20-9-10-23-53(51)54-24-11-12-25-55(54)56/h1-40,61H,(H,64,65,66)
• InChIKey: PPSNVFLENKWSHY-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.06
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	1
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-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole?

The IUPAC name of 9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole (CID 137213155) is 9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole.

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

The canonical SMILES for 9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole is c1ccc(C2=NC(c3ccc(-n4c5ccc(-c6cccc(-c7cc8ccccc8c8ccccc78)c6)cc5c5cc(-c6ccc7ccccc7c6)ccc54)cc3)=NC(c3ccccc3)N2)cc1.

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

The InChIKey is PPSNVFLENKWSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N4/c1-3-15-42(16-4-1)61-64-62(43-17-5-2-6-18-43)66-63(65-61)44-28-32-52(33-29-44)67-59-34-30-48(38-57(59)58-39-49(31-35-60(58)67)47-27-26-41-14-7-8-19-45(41)36-47)46-21-13-22-50(37-46)56-40-51-20-9-10-23-53(51)54-24-11-12-25-55(54)56/h1-40,61H,(H,64,65,66).

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

9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole has a molecular weight of 855.06 g/mol, XLogP of 15.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole is sourced from PubChem (CID 137213155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).