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

C66H39N7 — CID 126730094

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

5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 126730094) has the molecular formula C66H39N7 and a molecular weight of 930.09 g/mol. Its IUPAC name is 5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 126730094
• Molecular Formula: C66H39N7
• Molecular Weight: 930.09 g/mol
• Exact Mass: 929.33
• IUPAC Name: 5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc(C#N)c1-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C66H39N7/c67-40-46-35-50(36-47(41-68)65(46)44-29-27-43(28-30-44)58-39-57(42-15-3-1-4-16-42)69-66(70-58)45-17-5-2-6-18-45)73-63-33-31-48(71-59-23-11-7-19-51(59)52-20-8-12-24-60(52)71)37-55(63)56-38-49(32-34-64(56)73)72-61-25-13-9-21-53(61)54-22-10-14-26-62(54)72/h1-39H
• InChIKey: MPCPTUXKFLHXHU-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-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile (CID 126730094) is 5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc(C#N)c1-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.

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

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

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

5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]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-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126730094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).