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

C64H35N11 — CID 137420750

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

4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 137420750) has the molecular formula C64H35N11 and a molecular weight of 958.06 g/mol. Its IUPAC name is 4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 137420750
• Molecular Formula: C64H35N11
• Molecular Weight: 958.06 g/mol
• Exact Mass: 957.31
• IUPAC Name: 4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4C#N)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1
• InChI: InChI=1S/C64H35N11/c65-36-40-21-26-51(49(31-40)38-67)46-23-28-56-53(33-46)54-34-47(52-27-22-41(37-66)32-50(52)39-68)24-29-57(54)75(56)58-30-25-48(63-71-59(42-13-5-1-6-14-42)69-60(72-63)43-15-7-2-8-16-43)35-55(58)64-73-61(44-17-9-3-10-18-44)70-62(74-64)45-19-11-4-12-20-45/h1-35H
• InChIKey: NFBYYIXGIXRPDQ-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 177.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.06
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 137420750) is 4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4C#N)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(C#N)c1.

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

The InChIKey is NFBYYIXGIXRPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H35N11/c65-36-40-21-26-51(49(31-40)38-67)46-23-28-56-53(33-46)54-34-47(52-27-22-41(37-66)32-50(52)39-68)24-29-57(54)75(56)58-30-25-48(63-71-59(42-13-5-1-6-14-42)69-60(72-63)43-15-7-2-8-16-43)35-55(58)64-73-61(44-17-9-3-10-18-44)70-62(74-64)45-19-11-4-12-20-45/h1-35H.

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

4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 958.06 g/mol, XLogP of 13.98, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 137420750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).