3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine

C70H44N2S — CID 89425289

About 3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 89425289) has the molecular formula C70H44N2S and a molecular weight of 945.20 g/mol. Its IUPAC name is 3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 89425289
• Molecular Formula: C70H44N2S
• Molecular Weight: 945.20 g/mol
• Exact Mass: 944.32
• IUPAC Name: 3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c4sc5c(-c6ccccc6-c6cnc7c8ccccc8c8ccccc8c7n6)cc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1
• InChI: InChI=1S/C70H44N2S/c1-4-19-45(20-5-1)48-25-16-28-51(37-48)54-40-62(53-30-18-27-50(39-53)47-23-8-3-9-24-47)69-64(42-54)65-43-55(52-29-17-26-49(38-52)46-21-6-2-7-22-46)41-63(70(65)73-69)58-33-10-13-34-59(58)66-44-71-67-60-35-14-11-31-56(60)57-32-12-15-36-61(57)68(67)72-66/h1-44H
• InChIKey: WHNWRTSPGHATPT-UHFFFAOYSA-N
• XLogP: 19.64
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.20
LogP ≤ 5	19.64
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-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 89425289) is 3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c4sc5c(-c6ccccc6-c6cnc7c8ccccc8c8ccccc8c7n6)cc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1.

What is the InChIKey of 3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is WHNWRTSPGHATPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44N2S/c1-4-19-45(20-5-1)48-25-16-28-51(37-48)54-40-62(53-30-18-27-50(39-53)47-23-8-3-9-24-47)69-64(42-54)65-43-55(52-29-17-26-49(38-52)46-21-6-2-7-22-46)41-63(70(65)73-69)58-33-10-13-34-59(58)66-44-71-67-60-35-14-11-31-56(60)57-32-12-15-36-61(57)68(67)72-66/h1-44H.

What are the key properties of 3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine?

3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 945.20 g/mol, XLogP of 19.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 89425289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).