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

C66H31N11 — CID 155446849

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

2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile (PubChem CID 155446849) has the molecular formula C66H31N11 and a molecular weight of 978.05 g/mol. Its IUPAC name is 2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile
• PubChem CID: 155446849
• Molecular Formula: C66H31N11
• Molecular Weight: 978.05 g/mol
• Exact Mass: 977.28
• IUPAC Name: 2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile
• SMILES: N#Cc1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4c(C#N)cc(C#N)cc4C#N)cc3c3cc(-c4c(C#N)cc(C#N)cc4C#N)ccc32)c1
• InChI: InChI=1S/C66H31N11/c67-32-40-9-7-15-46(21-40)55-29-50(60-31-59(44-11-3-1-4-12-44)75-66(76-60)45-13-5-2-6-14-45)30-56(47-16-8-10-41(22-47)33-68)65(55)77-61-19-17-48(63-51(36-71)23-42(34-69)24-52(63)37-72)27-57(61)58-28-49(18-20-62(58)77)64-53(38-73)25-43(35-70)26-54(64)39-74/h1-31H
• InChIKey: WDWMRVYZKGNSFM-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 221.03 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.05
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile (CID 155446849) is 2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile.

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

The canonical SMILES for 2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile is N#Cc1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C#N)c3)c2-n2c3ccc(-c4c(C#N)cc(C#N)cc4C#N)cc3c3cc(-c4c(C#N)cc(C#N)cc4C#N)ccc32)c1.

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

The InChIKey is WDWMRVYZKGNSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H31N11/c67-32-40-9-7-15-46(21-40)55-29-50(60-31-59(44-11-3-1-4-12-44)75-66(76-60)45-13-5-2-6-14-45)30-56(47-16-8-10-41(22-47)33-68)65(55)77-61-19-17-48(63-51(36-71)23-42(34-69)24-52(63)37-72)27-57(61)58-28-49(18-20-62(58)77)64-53(38-73)25-43(35-70)26-54(64)39-74/h1-31H.

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

2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile has a molecular weight of 978.05 g/mol, XLogP of 14.22, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 155446849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).