4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

C59H34F3N7 — CID 156511618

About 4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 156511618) has the molecular formula C59H34F3N7 and a molecular weight of 897.96 g/mol. Its IUPAC name is 4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 156511618
• Molecular Formula: C59H34F3N7
• Molecular Weight: 897.96 g/mol
• Exact Mass: 897.28
• IUPAC Name: 4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c4ccccc4n(-c4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(C(F)(F)F)cc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C#N)c1
• InChI: InChI=1S/C59H34F3N7/c60-59(61,62)44-31-48(52-33-50(38-15-5-1-6-16-38)65-57(67-52)40-19-9-3-10-20-40)56(49(32-44)53-34-51(39-17-7-2-8-18-39)66-58(68-53)41-21-11-4-12-22-41)69-54-24-14-13-23-46(54)47-28-26-42(30-55(47)69)45-27-25-37(35-63)29-43(45)36-64/h1-34H
• InChIKey: UQMSUYDEEPTKLB-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 104.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.96
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 156511618) is 4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c4ccccc4n(-c4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(C(F)(F)F)cc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c(C#N)c1.

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

The InChIKey is UQMSUYDEEPTKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34F3N7/c60-59(61,62)44-31-48(52-33-50(38-15-5-1-6-16-38)65-57(67-52)40-19-9-3-10-20-40)56(49(32-44)53-34-51(39-17-7-2-8-18-39)66-58(68-53)41-21-11-4-12-22-41)69-54-24-14-13-23-46(54)47-28-26-42(30-55(47)69)45-27-25-37(35-63)29-43(45)36-64/h1-34H.

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

4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 897.96 g/mol, XLogP of 14.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 156511618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).