2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile

C55H31N7 — CID 126734753

About 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile

2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile (PubChem CID 126734753) has the molecular formula C55H31N7 and a molecular weight of 789.90 g/mol. Its IUPAC name is 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
• PubChem CID: 126734753
• Molecular Formula: C55H31N7
• Molecular Weight: 789.90 g/mol
• Exact Mass: 789.26
• IUPAC Name: 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-c2cc(-c3ccccc3C#N)nc(-c3ccccc3C#N)n2)cc1
• InChI: InChI=1S/C55H31N7/c56-32-37-11-1-3-13-43(37)50-31-49(59-55(60-50)44-14-4-2-12-38(44)33-57)36-23-21-35(22-24-36)42-27-25-40(29-39(42)34-58)61-53-20-10-7-17-47(53)48-30-41(26-28-54(48)61)62-51-18-8-5-15-45(51)46-16-6-9-19-52(46)62/h1-31H
• InChIKey: CBUROBUFVHMQSZ-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 107.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.90
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile (CID 126734753) is 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile.

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

The canonical SMILES for 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-c2cc(-c3ccccc3C#N)nc(-c3ccccc3C#N)n2)cc1.

What is the InChIKey of 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile?

The InChIKey is CBUROBUFVHMQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N7/c56-32-37-11-1-3-13-43(37)50-31-49(59-55(60-50)44-14-4-2-12-38(44)33-57)36-23-21-35(22-24-36)42-27-25-40(29-39(42)34-58)61-53-20-10-7-17-47(53)48-30-41(26-28-54(48)61)62-51-18-8-5-15-45(51)46-16-6-9-19-52(46)62/h1-31H.

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

2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile has a molecular weight of 789.90 g/mol, XLogP of 12.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 126734753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).