3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C52H32N2S — CID 129063190

IUPAC3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)cc2)cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1
InChIInChI=1S/C52H32N2S/c1-3-17-45-42(14-1)43-15-2-4-18-46(43)51-50(45)53-32-48(54-51)40-13-8-12-39(31-40)34-24-22-33(23-25-34)37-10-7-11-38(30-37)35-26-28-36(29-27-35)41-19-9-20-47-44-16-5-6-21-49(44)55-52(41)47/h1-32H
InChIKeyBCFZOTCQPMDSCM-UHFFFAOYSA-N
MW716.91 g/mol
LogP14.64
Rot. Bonds5

About 3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063190) has the molecular formula C52H32N2S and a molecular weight of 716.91 g/mol. Its IUPAC name is 3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID129063190
Molecular FormulaC52H32N2S
Molecular Weight716.91 g/mol
Exact Mass716.23
IUPAC Name3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)cc2)cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1
InChIInChI=1S/C52H32N2S/c1-3-17-45-42(14-1)43-15-2-4-18-46(43)51-50(45)53-32-48(54-51)40-13-8-12-39(31-40)34-24-22-33(23-25-34)37-10-7-11-38(30-37)35-26-28-36(29-27-35)41-19-9-20-47-44-16-5-6-21-49(44)55-52(41)47/h1-32H
InChIKeyBCFZOTCQPMDSCM-UHFFFAOYSA-N
XLogP14.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063190) is 3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)cc2)cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1.
What is the InChIKey of 3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is BCFZOTCQPMDSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S/c1-3-17-45-42(14-1)43-15-2-4-18-46(43)51-50(45)53-32-48(54-51)40-13-8-12-39(31-40)34-24-22-33(23-25-34)37-10-7-11-38(30-37)35-26-28-36(29-27-35)41-19-9-20-47-44-16-5-6-21-49(44)55-52(41)47/h1-32H.
What are the key properties of 3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 716.91 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).