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

C46H29N3 — CID 129063610

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

3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063610) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063610
• Molecular Formula: C46H29N3
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.24
• IUPAC Name: 3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc2)cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1
• InChI: InChI=1S/C46H29N3/c1-3-19-40-36(15-1)37-16-2-4-20-41(37)46-45(40)47-29-42(48-46)31-25-23-30(24-26-31)32-11-9-12-33(27-32)34-13-10-14-35(28-34)49-43-21-7-5-17-38(43)39-18-6-8-22-44(39)49/h1-29H
• InChIKey: DRJPZDVEMSGQAS-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	12.03
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-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063610) is 3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc2)cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.

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

The InChIKey is DRJPZDVEMSGQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3/c1-3-19-40-36(15-1)37-16-2-4-20-41(37)46-45(40)47-29-42(48-46)31-25-23-30(24-26-31)32-11-9-12-33(27-32)34-13-10-14-35(28-34)49-43-21-7-5-17-38(43)39-18-6-8-22-44(39)49/h1-29H.

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

3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 623.76 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).