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

C64H33F6N7 — CID 155447593

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

5-[6-(3,5-dicyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 155447593) has the molecular formula C64H33F6N7 and a molecular weight of 1014.00 g/mol. Its IUPAC name is 5-[6-(3,5-dicyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[6-(3,5-dicyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 155447593
• Molecular Formula: C64H33F6N7
• Molecular Weight: 1014.00 g/mol
• Exact Mass: 1013.27
• IUPAC Name: 5-[6-(3,5-dicyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2c(-c3cccc(C(F)(F)F)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C64H33F6N7/c65-63(66,67)51-15-7-13-46(27-51)53-31-50(58-33-57(42-9-3-1-4-10-42)75-62(76-58)43-11-5-2-6-12-43)32-54(47-14-8-16-52(28-47)64(68,69)70)61(53)77-59-19-17-44(48-23-38(34-71)21-39(24-48)35-72)29-55(59)56-30-45(18-20-60(56)77)49-25-40(36-73)22-41(26-49)37-74/h1-33H
• InChIKey: QLNUFEHPNNTIJB-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 125.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.00
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[6-(3,5-dicyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 155447593) is 5-[6-(3,5-dicyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[6-(3,5-dicyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2c(-c3cccc(C(F)(F)F)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C(F)(F)F)c2)c1.

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

The InChIKey is QLNUFEHPNNTIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H33F6N7/c65-63(66,67)51-15-7-13-46(27-51)53-31-50(58-33-57(42-9-3-1-4-10-42)75-62(76-58)43-11-5-2-6-12-43)32-54(47-14-8-16-52(28-47)64(68,69)70)61(53)77-59-19-17-44(48-23-38(34-71)21-39(24-48)35-72)29-55(59)56-30-45(18-20-60(56)77)49-25-40(36-73)22-41(26-49)37-74/h1-33H.

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

5-[6-(3,5-dicyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1014.00 g/mol, XLogP of 16.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3,5-dicyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155447593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).