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

C61H35N7 — CID 126734719

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

2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile (PubChem CID 126734719) has the molecular formula C61H35N7 and a molecular weight of 866.00 g/mol. Its IUPAC name is 2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
• PubChem CID: 126734719
• Molecular Formula: C61H35N7
• Molecular Weight: 866.00 g/mol
• Exact Mass: 865.30
• IUPAC Name: 2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-c2ccc(-c3cc(-c4ccccc4C#N)nc(-c4ccccc4C#N)n3)cc2)cc1
• InChI: InChI=1S/C61H35N7/c62-36-43-11-1-3-13-49(43)56-35-55(65-61(66-56)50-14-4-2-12-44(50)37-63)42-27-23-40(24-28-42)39-21-25-41(26-22-39)48-31-29-46(33-45(48)38-64)67-59-20-10-7-17-53(59)54-34-47(30-32-60(54)67)68-57-18-8-5-15-51(57)52-16-6-9-19-58(52)68/h1-35H
• InChIKey: SUWSHERKUICDCP-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 107.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.00
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile (CID 126734719) is 2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile.

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

The canonical SMILES for 2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-c2ccc(-c3cc(-c4ccccc4C#N)nc(-c4ccccc4C#N)n3)cc2)cc1.

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

The InChIKey is SUWSHERKUICDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35N7/c62-36-43-11-1-3-13-49(43)56-35-55(65-61(66-56)50-14-4-2-12-44(50)37-63)42-27-23-40(24-28-42)39-21-25-41(26-22-39)48-31-29-46(33-45(48)38-64)67-59-20-10-7-17-53(59)54-34-47(30-32-60(54)67)68-57-18-8-5-15-51(57)52-16-6-9-19-58(52)68/h1-35H.

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

2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile has a molecular weight of 866.00 g/mol, XLogP of 14.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 126734719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).