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

C90H54N8 — CID 170134170

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

4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 170134170) has the molecular formula C90H54N8 and a molecular weight of 1247.48 g/mol. Its IUPAC name is 4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 170134170
• Molecular Formula: C90H54N8
• Molecular Weight: 1247.48 g/mol
• Exact Mass: 1246.45
• IUPAC Name: 4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)nc(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)n3)cc2)cc1
• InChI: InChI=1S/C90H54N8/c91-55-58-21-27-65(28-22-58)66-33-35-69(36-34-66)88-94-89(76-43-37-74(67-29-23-59(56-92)24-30-67)53-86(76)97-82-45-39-70(61-13-5-1-6-14-61)49-78(82)79-50-71(40-46-83(79)97)62-15-7-2-8-16-62)96-90(95-88)77-44-38-75(68-31-25-60(57-93)26-32-68)54-87(77)98-84-47-41-72(63-17-9-3-10-18-63)51-80(84)81-52-73(42-48-85(81)98)64-19-11-4-12-20-64/h1-54H
• InChIKey: PUBVJGBXJARXPY-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 4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 170134170) is 4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)nc(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)n3)cc2)cc1.

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

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

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

4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(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 4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 170134170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).