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

C58H37N3 — CID 129063891

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

3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063891) has the molecular formula C58H37N3 and a molecular weight of 775.96 g/mol. Its IUPAC name is 3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063891
• Molecular Formula: C58H37N3
• Molecular Weight: 775.96 g/mol
• Exact Mass: 775.30
• IUPAC Name: 3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5cccc(-c6cccc(-c7ccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)cc7)c6)c5)ccc43)cc2)cc1
• InChI: InChI=1S/C58H37N3/c1-2-12-38(13-3-1)39-28-31-47(32-29-39)61-55-23-9-8-20-50(55)53-36-46(30-33-56(53)61)45-17-11-16-44(35-45)43-15-10-14-42(34-43)40-24-26-41(27-25-40)54-37-59-57-51-21-6-4-18-48(51)49-19-5-7-22-52(49)58(57)60-54/h1-37H
• InChIKey: UVYYRHHVJNYPKZ-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.96
LogP ≤ 5	15.37
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-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063891) is 3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5cccc(-c6cccc(-c7ccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)cc7)c6)c5)ccc43)cc2)cc1.

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

The InChIKey is UVYYRHHVJNYPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3/c1-2-12-38(13-3-1)39-28-31-47(32-29-39)61-55-23-9-8-20-50(55)53-36-46(30-33-56(53)61)45-17-11-16-44(35-45)43-15-10-14-42(34-43)40-24-26-41(27-25-40)54-37-59-57-51-21-6-4-18-48(51)49-19-5-7-22-52(49)58(57)60-54/h1-37H.

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

3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 775.96 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).