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

C66H39N7 — CID 126730097

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

5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile (PubChem CID 126730097) has the molecular formula C66H39N7 and a molecular weight of 930.09 g/mol. Its IUPAC name is 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 126730097
• Molecular Formula: C66H39N7
• Molecular Weight: 930.09 g/mol
• Exact Mass: 929.33
• IUPAC Name: 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc(C#N)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C66H39N7/c67-40-46-35-45(36-47(41-68)65(46)58-39-57(43-15-3-1-4-16-43)69-66(70-58)44-17-5-2-6-18-44)42-27-29-48(30-28-42)71-63-33-31-49(72-59-23-11-7-19-51(59)52-20-8-12-24-60(52)72)37-55(63)56-38-50(32-34-64(56)71)73-61-25-13-9-21-53(61)54-22-10-14-26-62(54)73/h1-39H
• InChIKey: SJUGTKKKJYXFCL-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 88.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.09
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile (CID 126730097) is 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile is N#Cc1cc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc(C#N)c1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.

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

The InChIKey is SJUGTKKKJYXFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39N7/c67-40-46-35-45(36-47(41-68)65(46)58-39-57(43-15-3-1-4-16-43)69-66(70-58)44-17-5-2-6-18-44)42-27-29-48(30-28-42)71-63-33-31-49(72-59-23-11-7-19-51(59)52-20-8-12-24-60(52)72)37-55(63)56-38-50(32-34-64(56)71)73-61-25-13-9-21-53(61)54-22-10-14-26-62(54)73/h1-39H.

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

5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile has a molecular weight of 930.09 g/mol, XLogP of 16.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126730097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).