3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine

C52H34N2S — CID 129075997

About 3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine

3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129075997) has the molecular formula C52H34N2S and a molecular weight of 718.93 g/mol. Its IUPAC name is 3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129075997
• Molecular Formula: C52H34N2S
• Molecular Weight: 718.93 g/mol
• Exact Mass: 718.24
• IUPAC Name: 3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine
• SMILES: C1=CC(c2cnc3c4ccccc4c4ccccc4c3n2)=CC(c2cccc(-c3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)c2)C1
• InChI: InChI=1S/C52H34N2S/c1-3-20-45-42(17-1)43-18-2-4-21-46(43)51-50(45)53-32-48(54-51)40-16-9-14-38(31-40)37-13-7-11-35(29-37)33-25-27-34(28-26-33)36-12-8-15-39(30-36)41-22-10-23-47-44-19-5-6-24-49(44)55-52(41)47/h1-13,15-32,38H,14H2
• InChIKey: ATCQMWLGLACISS-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.93
LogP ≤ 5	14.43
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-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine (CID 129075997) is 3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine is C1=CC(c2cnc3c4ccccc4c4ccccc4c3n2)=CC(c2cccc(-c3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)c2)C1.

What is the InChIKey of 3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine?

The InChIKey is ATCQMWLGLACISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2S/c1-3-20-45-42(17-1)43-18-2-4-21-46(43)51-50(45)53-32-48(54-51)40-16-9-14-38(31-40)37-13-7-11-35(29-37)33-25-27-34(28-26-33)36-12-8-15-39(30-36)41-22-10-23-47-44-19-5-6-24-49(44)55-52(41)47/h1-13,15-32,38H,14H2.

What are the key properties of 3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine?

3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 718.93 g/mol, XLogP of 14.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).