2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile

C66H31F6N9 — CID 155447056

About 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile

2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile (PubChem CID 155447056) has the molecular formula C66H31F6N9 and a molecular weight of 1064.02 g/mol. Its IUPAC name is 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile
• PubChem CID: 155447056
• Molecular Formula: C66H31F6N9
• Molecular Weight: 1064.02 g/mol
• Exact Mass: 1063.26
• IUPAC Name: 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile
• SMILES: N#Cc1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc(C#N)cc4C#N)ccc2n3-c2c(-c3ccccc3C(F)(F)F)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2C(F)(F)F)c(C#N)c1
• InChI: InChI=1S/C66H31F6N9/c67-65(68,69)55-17-9-7-15-49(55)53-29-44(58-31-57(40-11-3-1-4-12-40)79-64(80-58)41-13-5-2-6-14-41)30-54(50-16-8-10-18-56(50)66(70,71)72)63(53)81-59-21-19-42(61-45(34-75)23-38(32-73)24-46(61)35-76)27-51(59)52-28-43(20-22-60(52)81)62-47(36-77)25-39(33-74)26-48(62)37-78/h1-31H
• InChIKey: YXSXDHBIFVEMLU-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 173.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.02
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile?

The IUPAC name of 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile (CID 155447056) is 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile.

What is the SMILES notation for 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile?

The canonical SMILES for 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile is N#Cc1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc(C#N)cc4C#N)ccc2n3-c2c(-c3ccccc3C(F)(F)F)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2C(F)(F)F)c(C#N)c1.

What is the InChIKey of 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile?

The InChIKey is YXSXDHBIFVEMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H31F6N9/c67-65(68,69)55-17-9-7-15-49(55)53-29-44(58-31-57(40-11-3-1-4-12-40)79-64(80-58)41-13-5-2-6-14-41)30-54(50-16-8-10-18-56(50)66(70,71)72)63(53)81-59-21-19-42(61-45(34-75)23-38(32-73)24-46(61)35-76)27-51(59)52-28-43(20-22-60(52)81)62-47(36-77)25-39(33-74)26-48(62)37-78/h1-31H.

What are the key properties of 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile?

2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile has a molecular weight of 1064.02 g/mol, XLogP of 16.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 155447056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).