6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine

C64H40N4 — CID 118682663

About 6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine

6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 118682663) has the molecular formula C64H40N4 and a molecular weight of 865.05 g/mol. Its IUPAC name is 6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 118682663
• Molecular Formula: C64H40N4
• Molecular Weight: 865.05 g/mol
• Exact Mass: 864.33
• IUPAC Name: 6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4c4nc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)cnc4c3c2)cc1
• InChI: InChI=1S/C64H40N4/c1-4-15-41(16-5-1)43-27-31-50-51-32-28-44(42-17-6-2-7-18-42)39-57(51)64-63(56(50)38-43)65-40-58(66-64)47-19-14-22-49(35-47)68-60-26-13-11-24-53(60)55-37-46(30-34-62(55)68)45-29-33-61-54(36-45)52-23-10-12-25-59(52)67(61)48-20-8-3-9-21-48/h1-40H
• InChIKey: BQRYJEUBTSWTSE-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	16.80
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 6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 118682663) is 6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4c4nc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)cnc4c3c2)cc1.

What is the InChIKey of 6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is BQRYJEUBTSWTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4/c1-4-15-41(16-5-1)43-27-31-50-51-32-28-44(42-17-6-2-7-18-42)39-57(51)64-63(56(50)38-43)65-40-58(66-64)47-19-14-22-49(35-47)68-60-26-13-11-24-53(60)55-37-46(30-34-62(55)68)45-29-33-61-54(36-45)52-23-10-12-25-59(52)67(61)48-20-8-3-9-21-48/h1-40H.

What are the key properties of 6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine?

6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 865.05 g/mol, XLogP of 16.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 118682663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).