4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile

C66H40N6 — CID 155463043

About 4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile

4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile (PubChem CID 155463043) has the molecular formula C66H40N6 and a molecular weight of 917.09 g/mol. Its IUPAC name is 4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 155463043
• Molecular Formula: C66H40N6
• Molecular Weight: 917.09 g/mol
• Exact Mass: 916.33
• IUPAC Name: 4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1
• InChI: InChI=1S/C66H40N6/c67-41-43-23-27-45(28-24-43)49-32-35-63-56(37-49)53-18-8-11-21-61(53)71(63)60-20-10-7-17-52(60)55-34-31-51(59-40-58(47-13-3-1-4-14-47)69-66(70-59)48-15-5-2-6-16-48)39-65(55)72-62-22-12-9-19-54(62)57-38-50(33-36-64(57)72)46-29-25-44(42-68)26-30-46/h1-40H
• InChIKey: TUVVANLRCUYVLF-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 83.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.09
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile?

The IUPAC name of 4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile (CID 155463043) is 4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile.

What is the SMILES notation for 4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile?

The canonical SMILES for 4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1.

What is the InChIKey of 4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile?

The InChIKey is TUVVANLRCUYVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N6/c67-41-43-23-27-45(28-24-43)49-32-35-63-56(37-49)53-18-8-11-21-61(53)71(63)60-20-10-7-17-52(60)55-34-31-51(59-40-58(47-13-3-1-4-14-47)69-66(70-59)48-15-5-2-6-16-48)39-65(55)72-62-22-12-9-19-54(62)57-38-50(33-36-64(57)72)46-29-25-44(42-68)26-30-46/h1-40H.

What are the key properties of 4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile?

4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 917.09 g/mol, XLogP of 16.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 155463043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).