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

C72H43N7 — CID 126734518

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

2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile (PubChem CID 126734518) has the molecular formula C72H43N7 and a molecular weight of 1006.18 g/mol. Its IUPAC name is 2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 126734518
• Molecular Formula: C72H43N7
• Molecular Weight: 1006.18 g/mol
• Exact Mass: 1005.36
• IUPAC Name: 2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C#N)c1-c1ccc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1
• InChI: InChI=1S/C72H43N7/c73-44-52-39-51(64-43-63(48-15-3-1-4-16-48)75-72(76-64)50-17-5-2-6-18-50)40-53(45-74)71(52)49-29-27-46(28-30-49)47-31-33-54(34-32-47)77-69-37-35-55(78-65-23-11-7-19-57(65)58-20-8-12-24-66(58)78)41-61(69)62-42-56(36-38-70(62)77)79-67-25-13-9-21-59(67)60-22-10-14-26-68(60)79/h1-43H
• InChIKey: GFUNOFJXFBYNOF-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 88.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.18
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile (CID 126734518) is 2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile is N#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C#N)c1-c1ccc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1.

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

The InChIKey is GFUNOFJXFBYNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H43N7/c73-44-52-39-51(64-43-63(48-15-3-1-4-16-48)75-72(76-64)50-17-5-2-6-18-50)40-53(45-74)71(52)49-29-27-46(28-30-49)47-31-33-54(34-32-47)77-69-37-35-55(78-65-23-11-7-19-57(65)58-20-8-12-24-66(58)78)41-61(69)62-42-56(36-38-70(62)77)79-67-25-13-9-21-59(67)60-22-10-14-26-68(60)79/h1-43H.

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

2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1006.18 g/mol, XLogP of 17.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126734518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).