9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile

C60H34N8 — CID 139496248

About 9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile

9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 139496248) has the molecular formula C60H34N8 and a molecular weight of 866.99 g/mol. Its IUPAC name is 9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
• PubChem CID: 139496248
• Molecular Formula: C60H34N8
• Molecular Weight: 866.99 g/mol
• Exact Mass: 866.29
• IUPAC Name: 9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1cccc(-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)c(-c3cc(-n4c5ccccc5c5cc(C#N)ccc54)ccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
• InChI: InChI=1S/C60H34N8/c61-35-38-12-11-17-43(30-38)44-24-29-57(68-54-21-10-8-19-47(54)51-32-40(37-63)23-28-56(51)68)52(33-44)49-34-45(67-53-20-9-7-18-46(53)50-31-39(36-62)22-27-55(50)67)25-26-48(49)60-65-58(41-13-3-1-4-14-41)64-59(66-60)42-15-5-2-6-16-42/h1-34H
• InChIKey: RXAXCQNVWDVBKE-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 119.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.99
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile (CID 139496248) is 9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile is N#Cc1cccc(-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)c(-c3cc(-n4c5ccccc5c5cc(C#N)ccc54)ccc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.

What is the InChIKey of 9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile?

The InChIKey is RXAXCQNVWDVBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N8/c61-35-38-12-11-17-43(30-38)44-24-29-57(68-54-21-10-8-19-47(54)51-32-40(37-63)23-28-56(51)68)52(33-44)49-34-45(67-53-20-9-7-18-46(53)50-31-39(36-62)22-27-55(50)67)25-26-48(49)60-65-58(41-13-3-1-4-14-41)64-59(66-60)42-15-5-2-6-16-42/h1-34H.

What are the key properties of 9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile?

9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 866.99 g/mol, XLogP of 14.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 139496248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).