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

C58H36N4 — CID 118682659

About 2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine

2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 118682659) has the molecular formula C58H36N4 and a molecular weight of 788.95 g/mol. Its IUPAC name is 2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 118682659
• Molecular Formula: C58H36N4
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.29
• IUPAC Name: 2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)cc1
• InChI: InChI=1S/C58H36N4/c1-3-16-37(17-4-1)55-56(60-58-48-27-10-8-23-44(48)43-22-7-9-26-47(43)57(58)59-55)40-18-15-21-42(34-40)62-52-29-14-12-25-46(52)50-36-39(31-33-54(50)62)38-30-32-53-49(35-38)45-24-11-13-28-51(45)61(53)41-19-5-2-6-20-41/h1-36H
• InChIKey: VVXPQSWSICSGQJ-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 118682659) is 2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)cc1.

What is the InChIKey of 2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is VVXPQSWSICSGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4/c1-3-16-37(17-4-1)55-56(60-58-48-27-10-8-23-44(48)43-22-7-9-26-47(43)57(58)59-55)40-18-15-21-42(34-40)62-52-29-14-12-25-46(52)50-36-39(31-33-54(50)62)38-30-32-53-49(35-38)45-24-11-13-28-51(45)61(53)41-19-5-2-6-20-41/h1-36H.

What are the key properties of 2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 788.95 g/mol, XLogP of 15.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 118682659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).