6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C52H33N3 — CID 129063849

About 6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063849) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063849
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4cccc(-c5cccc(-c6ccc(-c7ccc8c9ccccc9c9nccnc9c8c7)cc6)c5)c4)ccc32)cc1
• InChI: InChI=1S/C52H33N3/c1-2-14-42(15-3-1)55-49-19-7-6-17-45(49)47-32-41(25-27-50(47)55)39-13-9-12-38(31-39)37-11-8-10-36(30-37)34-20-22-35(23-21-34)40-24-26-44-43-16-4-5-18-46(43)51-52(48(44)33-40)54-29-28-53-51/h1-33H
• InChIKey: HQZYSDLPUITTPN-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 6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063849) is 6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-n2c3ccccc3c3cc(-c4cccc(-c5cccc(-c6ccc(-c7ccc8c9ccccc9c9nccnc9c8c7)cc6)c5)c4)ccc32)cc1.

What is the InChIKey of 6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

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

What are the key properties of 6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

6-[4-[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 6-[4-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).