3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile

C71H48N8 — CID 170133288

About 3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile

3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 170133288) has the molecular formula C71H48N8 and a molecular weight of 1013.22 g/mol. Its IUPAC name is 3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile
• PubChem CID: 170133288
• Molecular Formula: C71H48N8
• Molecular Weight: 1013.22 g/mol
• Exact Mass: 1012.40
• IUPAC Name: 3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile
• SMILES: CCCCc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc(C#N)c2)ccc1-c1nc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc(-c2ccc(-c3cccc(C#N)c3)cc2-n2c3ccccc3c3cc(C)ccc32)n1
• InChI: InChI=1S/C71H48N8/c1-3-4-11-46-23-35-66-62(39-46)58-17-6-8-19-64(58)79(66)68-41-56(54-15-10-13-49(38-54)44-74)31-33-60(68)71-76-69(52-28-26-51(27-29-52)50-24-21-47(42-72)22-25-50)75-70(77-71)59-32-30-55(53-14-9-12-48(37-53)43-73)40-67(59)78-63-18-7-5-16-57(63)61-36-45(2)20-34-65(61)78/h5-10,12-41H,3-4,11H2,1-2H3
• InChIKey: OSDPQUBAIFRQRC-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 119.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.22
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile?

The IUPAC name of 3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile (CID 170133288) is 3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile.

What is the SMILES notation for 3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile?

The canonical SMILES for 3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile is CCCCc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc(C#N)c2)ccc1-c1nc(-c2ccc(-c3ccc(C#N)cc3)cc2)nc(-c2ccc(-c3cccc(C#N)c3)cc2-n2c3ccccc3c3cc(C)ccc32)n1.

What is the InChIKey of 3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile?

The InChIKey is OSDPQUBAIFRQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H48N8/c1-3-4-11-46-23-35-66-62(39-46)58-17-6-8-19-64(58)79(66)68-41-56(54-15-10-13-49(38-54)44-74)31-33-60(68)71-76-69(52-28-26-51(27-29-52)50-24-21-47(42-72)22-25-50)75-70(77-71)59-32-30-55(53-14-9-12-48(37-53)43-73)40-67(59)78-63-18-7-5-16-57(63)61-36-45(2)20-34-65(61)78/h5-10,12-41H,3-4,11H2,1-2H3.

What are the key properties of 3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile?

3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 1013.22 g/mol, XLogP of 17.33, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 170133288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).