10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C52H33N3 — CID 129063815

About 10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063815) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063815
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4cccc(-c5cccc(-c6cccc(-c7ccc8c(c7)c7ccccc7c7nccnc87)c6)c5)c4)ccc32)cc1
• InChI: InChI=1S/C52H33N3/c1-2-17-42(18-3-1)55-49-22-7-6-20-44(49)48-33-41(24-26-50(48)55)39-16-10-14-37(31-39)35-12-8-11-34(29-35)36-13-9-15-38(30-36)40-23-25-46-47(32-40)43-19-4-5-21-45(43)51-52(46)54-28-27-53-51/h1-33H
• InChIKey: ZGWSXBKAMPYHBZ-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 10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063815) is 10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-n2c3ccccc3c3cc(-c4cccc(-c5cccc(-c6cccc(-c7ccc8c(c7)c7ccccc7c7nccnc87)c6)c5)c4)ccc32)cc1.

What is the InChIKey of 10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

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

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

10-[3-[3-[3-(9-phenylcarbazol-3-yl)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 10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).