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

C90H54N8 — CID 162681285

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

3-[3-[4,6-bis[4-(3-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 162681285) has the molecular formula C90H54N8 and a molecular weight of 1247.48 g/mol. Its IUPAC name is 3-[3-[4,6-bis[4-(3-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[4,6-bis[4-(3-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 162681285
• Molecular Formula: C90H54N8
• Molecular Weight: 1247.48 g/mol
• Exact Mass: 1246.45
• IUPAC Name: 3-[3-[4,6-bis[4-(3-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)c(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)nc(-c4ccc(-c5cccc(C#N)c5)c(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)n3)c2)c1
• InChI: InChI=1S/C90H54N8/c91-55-58-17-13-28-65(45-58)66-29-16-32-73(48-66)88-94-89(74-33-39-76(71-30-14-18-59(46-71)56-92)86(53-74)97-82-41-35-67(61-20-5-1-6-21-61)49-78(82)79-50-68(36-42-83(79)97)62-22-7-2-8-23-62)96-90(95-88)75-34-40-77(72-31-15-19-60(47-72)57-93)87(54-75)98-84-43-37-69(63-24-9-3-10-25-63)51-80(84)81-52-70(38-44-85(81)98)64-26-11-4-12-27-64/h1-54H
• InChIKey: CIPWNTLPUJAQMR-UHFFFAOYSA-N
• XLogP: 22.35
• TPSA: 119.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1247.48
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4,6-bis[4-(3-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 162681285) is 3-[3-[4,6-bis[4-(3-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-[4,6-bis[4-(3-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(C#N)c5)c(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)nc(-c4ccc(-c5cccc(C#N)c5)c(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)n3)c2)c1.

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

The InChIKey is CIPWNTLPUJAQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H54N8/c91-55-58-17-13-28-65(45-58)66-29-16-32-73(48-66)88-94-89(74-33-39-76(71-30-14-18-59(46-71)56-92)86(53-74)97-82-41-35-67(61-20-5-1-6-21-61)49-78(82)79-50-68(36-42-83(79)97)62-22-7-2-8-23-62)96-90(95-88)75-34-40-77(72-31-15-19-60(47-72)57-93)87(54-75)98-84-43-37-69(63-24-9-3-10-25-63)51-80(84)81-52-70(38-44-85(81)98)64-26-11-4-12-27-64/h1-54H.

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

3-[3-[4,6-bis[4-(3-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1247.48 g/mol, XLogP of 22.35, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4,6-bis[4-(3-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 162681285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).