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

C90H54N8 — CID 170134360

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

3-[2-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 170134360) has the molecular formula C90H54N8 and a molecular weight of 1247.48 g/mol. Its IUPAC name is 3-[2-[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: 3-[2-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 170134360
• Molecular Formula: C90H54N8
• Molecular Weight: 1247.48 g/mol
• Exact Mass: 1246.45
• IUPAC Name: 3-[2-[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(-c4ccccc4-c4cccc(C#N)c4)nc(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)n3)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2)cc1
• InChI: InChI=1S/C90H54N8/c91-55-58-28-32-65(33-29-58)71-36-42-76(86(53-71)97-82-44-38-67(61-17-5-1-6-18-61)49-78(82)79-50-68(39-45-83(79)97)62-19-7-2-8-20-62)89-94-88(75-27-14-13-26-74(75)73-25-15-16-60(48-73)57-93)95-90(96-89)77-43-37-72(66-34-30-59(56-92)31-35-66)54-87(77)98-84-46-40-69(63-21-9-3-10-22-63)51-80(84)81-52-70(41-47-85(81)98)64-23-11-4-12-24-64/h1-54H
• InChIKey: RSUFANGYGCHYCW-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-[2-[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 3-[2-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 170134360) is 3-[2-[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 3-[2-[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 3-[2-[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(-c4ccccc4-c4cccc(C#N)c4)nc(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)n3)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2)cc1.

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

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

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

3-[2-[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 3-[2-[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 170134360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).