9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole

C81H56N4 — CID 167149683

About 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole

9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole (PubChem CID 167149683) has the molecular formula C81H56N4 and a molecular weight of 1085.37 g/mol. Its IUPAC name is 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole
• PubChem CID: 167149683
• Molecular Formula: C81H56N4
• Molecular Weight: 1085.37 g/mol
• Exact Mass: 1084.45
• IUPAC Name: 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole
• SMILES: C1=C(c2ccccc2)CCc2c1c1cc(-c3ccccc3)ccc1n2-c1c(-c2ccc(-c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C81H56N4/c1-8-22-55(23-9-1)61-36-40-63(41-37-61)72-53-71(81-83-79(65-34-20-7-21-35-65)82-80(84-81)70-49-68(59-30-16-5-17-31-59)48-69(50-70)60-32-18-6-19-33-60)54-73(64-42-38-62(39-43-64)56-24-10-2-11-25-56)78(72)85-76-46-44-66(57-26-12-3-13-27-57)51-74(76)75-52-67(45-47-77(75)85)58-28-14-4-15-29-58/h1-44,46,48-54H,45,47H2
• InChIKey: MRAIFUZDEDVURE-UHFFFAOYSA-N
• XLogP: 20.97
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.37
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole?

The IUPAC name of 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole (CID 167149683) is 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole.

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

The canonical SMILES for 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole is C1=C(c2ccccc2)CCc2c1c1cc(-c3ccccc3)ccc1n2-c1c(-c2ccc(-c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole?

The InChIKey is MRAIFUZDEDVURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H56N4/c1-8-22-55(23-9-1)61-36-40-63(41-37-61)72-53-71(81-83-79(65-34-20-7-21-35-65)82-80(84-81)70-49-68(59-30-16-5-17-31-59)48-69(50-70)60-32-18-6-19-33-60)54-73(64-42-38-62(39-43-64)56-24-10-2-11-25-56)78(72)85-76-46-44-66(57-26-12-3-13-27-57)51-74(76)75-52-67(45-47-77(75)85)58-28-14-4-15-29-58/h1-44,46,48-54H,45,47H2.

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

9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole has a molecular weight of 1085.37 g/mol, XLogP of 20.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole is sourced from PubChem (CID 167149683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).