3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C52H33N3 — CID 129063751

About 3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063751) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063751
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc2)cc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)c1
• InChI: InChI=1S/C52H33N3/c1-3-22-46-42(18-1)43-19-2-4-23-47(43)52-51(46)53-33-48(54-52)35-28-26-34(27-29-35)36-12-9-13-37(30-36)38-14-10-15-39(31-38)40-16-11-17-41(32-40)55-49-24-7-5-20-44(49)45-21-6-8-25-50(45)55/h1-33H
• InChIKey: SHQUPKHXVAALIB-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063751) is 3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc2)cc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)c1.

What is the InChIKey of 3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is SHQUPKHXVAALIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-3-22-46-42(18-1)43-19-2-4-23-47(43)52-51(46)53-33-48(54-52)35-28-26-34(27-29-35)36-12-9-13-37(30-36)38-14-10-15-39(31-38)40-16-11-17-41(32-40)55-49-24-7-5-20-44(49)45-21-6-8-25-50(45)55/h1-33H.

What are the key properties of 3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 699.86 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).