5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile

C71H48N6 — CID 126730302

About 5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile

5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile (PubChem CID 126730302) has the molecular formula C71H48N6 and a molecular weight of 985.21 g/mol. Its IUPAC name is 5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
• PubChem CID: 126730302
• Molecular Formula: C71H48N6
• Molecular Weight: 985.21 g/mol
• Exact Mass: 984.39
• IUPAC Name: 5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
• SMILES: N#Cc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)ccc1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C71H48N6/c72-49-56-45-61(39-42-64(56)52-35-31-50(32-36-52)51-33-37-54(38-34-51)68-48-67(53-19-7-1-8-20-53)73-71(74-68)55-21-9-2-10-22-55)77-69-43-40-62(75(57-23-11-3-12-24-57)58-25-13-4-14-26-58)46-65(69)66-47-63(41-44-70(66)77)76(59-27-15-5-16-28-59)60-29-17-6-18-30-60/h1-48H
• InChIKey: IKZOAPRDWJCHMC-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 60.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.21
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?

The IUPAC name of 5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile (CID 126730302) is 5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile.

What is the SMILES notation for 5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?

The canonical SMILES for 5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile is N#Cc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)ccc1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?

The InChIKey is IKZOAPRDWJCHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H48N6/c72-49-56-45-61(39-42-64(56)52-35-31-50(32-36-52)51-33-37-54(38-34-51)68-48-67(53-19-7-1-8-20-53)73-71(74-68)55-21-9-2-10-22-55)77-69-43-40-62(75(57-23-11-3-12-24-57)58-25-13-4-14-26-58)46-65(69)66-47-63(41-44-70(66)77)76(59-27-15-5-16-28-59)60-29-17-6-18-30-60/h1-48H.

What are the key properties of 5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?

5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile has a molecular weight of 985.21 g/mol, XLogP of 18.72, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 126730302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).