4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

C59H35N7 — CID 155232577

About 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 155232577) has the molecular formula C59H35N7 and a molecular weight of 841.98 g/mol. Its IUPAC name is 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 155232577
• Molecular Formula: C59H35N7
• Molecular Weight: 841.98 g/mol
• Exact Mass: 841.30
• IUPAC Name: 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1
• InChI: InChI=1S/C59H35N7/c60-36-38-24-28-46(44(32-38)37-61)43-27-31-55-50(35-43)48-21-11-13-23-53(48)66(55)56-30-26-42(41-25-29-54-49(33-41)47-20-10-12-22-52(47)65(54)45-18-8-3-9-19-45)34-51(56)59-63-57(39-14-4-1-5-15-39)62-58(64-59)40-16-6-2-7-17-40/h1-35H
• InChIKey: AKHAVMIVCMWXKI-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 96.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.98
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 155232577) is 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1.

What is the InChIKey of 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is AKHAVMIVCMWXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N7/c60-36-38-24-28-46(44(32-38)37-61)43-27-31-55-50(35-43)48-21-11-13-23-53(48)66(55)56-30-26-42(41-25-29-54-49(33-41)47-20-10-12-22-52(47)65(54)45-18-8-3-9-19-45)34-51(56)59-63-57(39-14-4-1-5-15-39)62-58(64-59)40-16-6-2-7-17-40/h1-35H.

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

4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 841.98 g/mol, XLogP of 14.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155232577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).