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

C63H42N4 — CID 137208682

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

9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole (PubChem CID 137208682) has the molecular formula C63H42N4 and a molecular weight of 855.06 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole
• PubChem CID: 137208682
• Molecular Formula: C63H42N4
• Molecular Weight: 855.06 g/mol
• Exact Mass: 854.34
• IUPAC Name: 9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole
• SMILES: c1ccc(C2=NC(c3cccc(-n4c5ccccc5c5cc(-c6cccc(-c7cccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c7)c6)ccc54)c3)NC(c3ccccc3)=N2)cc1
• InChI: InChI=1S/C63H42N4/c1-3-16-41(17-4-1)61-64-62(42-18-5-2-6-19-42)66-63(65-61)49-24-15-25-50(38-49)67-59-31-12-11-30-56(59)58-40-48(33-35-60(58)67)46-23-14-21-44(37-46)43-20-13-22-45(36-43)47-32-34-55-53-28-8-7-26-51(53)52-27-9-10-29-54(52)57(55)39-47/h1-40,63H,(H,64,65,66)
• InChIKey: GJFNRERWQATHMJ-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-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole?

The IUPAC name of 9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole (CID 137208682) is 9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole.

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

The canonical SMILES for 9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole is c1ccc(C2=NC(c3cccc(-n4c5ccccc5c5cc(-c6cccc(-c7cccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c7)c6)ccc54)c3)NC(c3ccccc3)=N2)cc1.

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

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

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

9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]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-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole is sourced from PubChem (CID 137208682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).