4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile

C70H42N8 — CID 118259280

About 4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile

4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118259280) has the molecular formula C70H42N8 and a molecular weight of 995.16 g/mol. Its IUPAC name is 4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118259280
• Molecular Formula: C70H42N8
• Molecular Weight: 995.16 g/mol
• Exact Mass: 994.35
• IUPAC Name: 4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1
• InChI: InChI=1S/C70H42N8/c71-43-44-27-29-45(30-28-44)68-72-69(77-62-25-13-9-21-54(62)58-41-48(33-37-66(58)77)46-31-35-64-56(39-46)52-19-7-11-23-60(52)75(64)50-15-3-1-4-16-50)74-70(73-68)78-63-26-14-10-22-55(63)59-42-49(34-38-67(59)78)47-32-36-65-57(40-47)53-20-8-12-24-61(53)76(65)51-17-5-2-6-18-51/h1-42H
• InChIKey: PKUGZHQJMWURFF-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 82.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.16
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile (CID 118259280) is 4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1.

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

The InChIKey is PKUGZHQJMWURFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N8/c71-43-44-27-29-45(30-28-44)68-72-69(77-62-25-13-9-21-54(62)58-41-48(33-37-66(58)77)46-31-35-64-56(39-46)52-19-7-11-23-60(52)75(64)50-15-3-1-4-16-50)74-70(73-68)78-63-26-14-10-22-55(63)59-42-49(34-38-67(59)78)47-32-36-65-57(40-47)53-20-8-12-24-61(53)76(65)51-17-5-2-6-18-51/h1-42H.

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

4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 995.16 g/mol, XLogP of 17.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118259280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).