4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile

C58H40N6 — CID 174270071

About 4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile

4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile (PubChem CID 174270071) has the molecular formula C58H40N6 and a molecular weight of 821.00 g/mol. Its IUPAC name is 4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile
• PubChem CID: 174270071
• Molecular Formula: C58H40N6
• Molecular Weight: 821.00 g/mol
• Exact Mass: 820.33
• IUPAC Name: 4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccccc3c3c(-c4cccc5c4c4c(n5-c5cc(-c6ccccc6)ccc5C5=NC(c6ccccc6)NC(c6ccccc6)=N5)=CCCC=4)cccc32)cc1
• InChI: InChI=1S/C58H40N6/c59-37-38-30-33-43(34-31-38)63-49-26-12-10-22-46(49)54-44(24-14-28-51(54)63)45-25-15-29-52-55(45)47-23-11-13-27-50(47)64(52)53-36-42(39-16-4-1-5-17-39)32-35-48(53)58-61-56(40-18-6-2-7-19-40)60-57(62-58)41-20-8-3-9-21-41/h1-10,12,14-36,56H,11,13H2,(H,60,61,62)
• InChIKey: LLJOEETVTKAKPA-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 70.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.00
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile?

The IUPAC name of 4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile (CID 174270071) is 4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile?

The canonical SMILES for 4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3c(-c4cccc5c4c4c(n5-c5cc(-c6ccccc6)ccc5C5=NC(c6ccccc6)NC(c6ccccc6)=N5)=CCCC=4)cccc32)cc1.

What is the InChIKey of 4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile?

The InChIKey is LLJOEETVTKAKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N6/c59-37-38-30-33-43(34-31-38)63-49-26-12-10-22-46(49)54-44(24-14-28-51(54)63)45-25-15-29-52-55(45)47-23-11-13-27-50(47)64(52)53-36-42(39-16-4-1-5-17-39)32-35-48(53)58-61-56(40-18-6-2-7-19-40)60-57(62-58)41-20-8-3-9-21-41/h1-10,12,14-36,56H,11,13H2,(H,60,61,62).

What are the key properties of 4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile?

4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile has a molecular weight of 821.00 g/mol, XLogP of 11.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[9-[2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylphenyl]-6,7-dihydrocarbazol-4-yl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 174270071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).