3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C64H40N2S — CID 89425352

About 3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 89425352) has the molecular formula C64H40N2S and a molecular weight of 869.11 g/mol. Its IUPAC name is 3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 89425352
• Molecular Formula: C64H40N2S
• Molecular Weight: 869.11 g/mol
• Exact Mass: 868.29
• IUPAC Name: 3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2cccc(-c3ccc4sc5c(-c6cccc(-c7cccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)c7)c6)cc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1
• InChI: InChI=1S/C64H40N2S/c1-3-15-41(16-4-1)43-19-11-21-45(33-43)49-31-32-61-58(37-49)59-39-52(48-24-12-20-44(34-48)42-17-5-2-6-18-42)38-57(64(59)67-61)50-25-13-22-46(35-50)47-23-14-26-51(36-47)60-40-65-62-55-29-9-7-27-53(55)54-28-8-10-30-56(54)63(62)66-60/h1-40H
• InChIKey: IWKWXTYOTJSANF-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.11
LogP ≤ 5	17.97
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-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 89425352) is 3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2cccc(-c3ccc4sc5c(-c6cccc(-c7cccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)c7)c6)cc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1.

What is the InChIKey of 3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is IWKWXTYOTJSANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2S/c1-3-15-41(16-4-1)43-19-11-21-45(33-43)49-31-32-61-58(37-49)59-39-52(48-24-12-20-44(34-48)42-17-5-2-6-18-42)38-57(64(59)67-61)50-25-13-22-46(35-50)47-23-14-26-51(36-47)60-40-65-62-55-29-9-7-27-53(55)54-28-8-10-30-56(54)63(62)66-60/h1-40H.

What are the key properties of 3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 869.11 g/mol, XLogP of 17.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 89425352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).