4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile

C63H37N7 — CID 134583137

About 4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile

4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile (PubChem CID 134583137) has the molecular formula C63H37N7 and a molecular weight of 892.04 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile
• PubChem CID: 134583137
• Molecular Formula: C63H37N7
• Molecular Weight: 892.04 g/mol
• Exact Mass: 891.31
• IUPAC Name: 4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc3c(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)ccc65)c4)cnc(-c4ccccc4)c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C63H37N7/c64-37-40-22-26-43(27-23-40)60-61(44-28-24-41(38-65)25-29-44)68-63-59(42-12-3-1-4-13-42)66-39-54(62(63)67-60)47-14-11-17-49(34-47)70-56-21-10-8-19-51(56)53-35-45(31-33-57(53)70)46-30-32-52-50-18-7-9-20-55(50)69(58(52)36-46)48-15-5-2-6-16-48/h1-36,39H
• InChIKey: ZJTQZHHOJVREAQ-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 96.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.04
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile?

The IUPAC name of 4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile (CID 134583137) is 4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile?

The canonical SMILES for 4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc3c(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)ccc65)c4)cnc(-c4ccccc4)c3nc2-c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile?

The InChIKey is ZJTQZHHOJVREAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N7/c64-37-40-22-26-43(27-23-40)60-61(44-28-24-41(38-65)25-29-44)68-63-59(42-12-3-1-4-13-42)66-39-54(62(63)67-60)47-14-11-17-49(34-47)70-56-21-10-8-19-51(56)53-35-45(31-33-57(53)70)46-30-32-52-50-18-7-9-20-55(50)69(58(52)36-46)48-15-5-2-6-16-48/h1-36,39H.

What are the key properties of 4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile?

4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile has a molecular weight of 892.04 g/mol, XLogP of 15.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 134583137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).