3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile

C52H36N6 — CID 142533853

About 3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile

3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile (PubChem CID 142533853) has the molecular formula C52H36N6 and a molecular weight of 744.90 g/mol. Its IUPAC name is 3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
• PubChem CID: 142533853
• Molecular Formula: C52H36N6
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.30
• IUPAC Name: 3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
• SMILES: N#Cc1cc(-c2ccc(-n3c4c(c5ccccc53)CCC=C4)c(-c3nc(C4=CCCC=C4)nc(-c4ccccc4)n3)c2)cc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C52H36N6/c53-33-34-29-38(31-39(30-34)57-45-23-11-7-19-40(45)41-20-8-12-24-46(41)57)37-27-28-49(58-47-25-13-9-21-42(47)43-22-10-14-26-48(43)58)44(32-37)52-55-50(35-15-3-1-4-16-35)54-51(56-52)36-17-5-2-6-18-36/h1,3-5,7-9,11-21,23-32H,2,6,10,22H2
• InChIKey: FEUDYTZUAWEKDC-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile?

The IUPAC name of 3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile (CID 142533853) is 3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile.

What is the SMILES notation for 3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile?

The canonical SMILES for 3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile is N#Cc1cc(-c2ccc(-n3c4c(c5ccccc53)CCC=C4)c(-c3nc(C4=CCCC=C4)nc(-c4ccccc4)n3)c2)cc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile?

The InChIKey is FEUDYTZUAWEKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N6/c53-33-34-29-38(31-39(30-34)57-45-23-11-7-19-40(45)41-20-8-12-24-46(41)57)37-27-28-49(58-47-25-13-9-21-42(47)43-22-10-14-26-48(43)58)44(32-37)52-55-50(35-15-3-1-4-16-35)54-51(56-52)36-17-5-2-6-18-36/h1,3-5,7-9,11-21,23-32H,2,6,10,22H2.

What are the key properties of 3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile?

3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 744.90 g/mol, XLogP of 12.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-5-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 142533853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).