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

C52H33N3 — CID 129063744

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

3-[4-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063744) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 3-[4-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[4-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063744
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 3-[4-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2ccc(-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc3)cc2)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1
• InChI: InChI=1S/C52H33N3/c1-3-16-46-42(12-1)43-13-2-4-17-47(43)52-51(46)53-33-48(54-52)38-26-24-35(25-27-38)34-20-22-36(23-21-34)39-10-9-11-40(32-39)37-28-30-41(31-29-37)55-49-18-7-5-14-44(49)45-15-6-8-19-50(45)55/h1-33H
• InChIKey: VMMYZVXJGFTEBX-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-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[4-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063744) is 3-[4-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[4-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc3)cc2)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1.

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

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

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

3-[4-[4-[3-(4-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-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).