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

C90H54N8 — CID 163984936

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

4-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 163984936) has the molecular formula C90H54N8 and a molecular weight of 1247.48 g/mol. Its IUPAC name is 4-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 163984936
• Molecular Formula: C90H54N8
• Molecular Weight: 1247.48 g/mol
• Exact Mass: 1246.45
• IUPAC Name: 4-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc(C#N)cc5)c(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)nc(-c4ccc(-c5ccc(C#N)cc5)c(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)n3)c2)cc1
• InChI: InChI=1S/C90H54N8/c91-55-58-24-30-65(31-25-58)68-22-13-23-73(48-68)88-94-89(74-36-42-76(66-32-26-59(56-92)27-33-66)86(53-74)97-82-44-38-69(61-14-5-1-6-15-61)49-78(82)79-50-70(39-45-83(79)97)62-16-7-2-8-17-62)96-90(95-88)75-37-43-77(67-34-28-60(57-93)29-35-67)87(54-75)98-84-46-40-71(63-18-9-3-10-19-63)51-80(84)81-52-72(41-47-85(81)98)64-20-11-4-12-21-64/h1-54H
• InChIKey: TVLISADOELYEQK-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-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 4-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 163984936) is 4-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 4-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc(C#N)cc5)c(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)nc(-c4ccc(-c5ccc(C#N)cc5)c(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)c4)n3)c2)cc1.

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

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

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

4-[3-[4,6-bis[4-(4-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 4-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 163984936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).