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

C52H32N2S — CID 129063192

IUPAC3-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc2c(c1)sc1c(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7cnc8c9ccccc9c9ccccc9c8n7)cc6)cc5)cc4)cc3)cccc12
InChIInChI=1S/C52H32N2S/c1-3-11-45-42(8-1)43-9-2-4-12-46(43)51-50(45)53-32-48(54-51)40-30-26-38(27-31-40)36-22-18-34(19-23-36)33-16-20-35(21-17-33)37-24-28-39(29-25-37)41-13-7-14-47-44-10-5-6-15-49(44)55-52(41)47/h1-32H
InChIKeyLEPNVUAXJDXQAA-UHFFFAOYSA-N
MW716.91 g/mol
LogP14.64
Rot. Bonds5

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

3-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063192) has the molecular formula C52H32N2S and a molecular weight of 716.91 g/mol. Its IUPAC name is 3-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID129063192
Molecular FormulaC52H32N2S
Molecular Weight716.91 g/mol
Exact Mass716.23
IUPAC Name3-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc2c(c1)sc1c(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7cnc8c9ccccc9c9ccccc9c8n7)cc6)cc5)cc4)cc3)cccc12
InChIInChI=1S/C52H32N2S/c1-3-11-45-42(8-1)43-9-2-4-12-46(43)51-50(45)53-32-48(54-51)40-30-26-38(27-31-40)36-22-18-34(19-23-36)33-16-20-35(21-17-33)37-24-28-39(29-25-37)41-13-7-14-47-44-10-5-6-15-49(44)55-52(41)47/h1-32H
InChIKeyLEPNVUAXJDXQAA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063192) is 3-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc2c(c1)sc1c(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7cnc8c9ccccc9c9ccccc9c8n7)cc6)cc5)cc4)cc3)cccc12.
What is the InChIKey of 3-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is LEPNVUAXJDXQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S/c1-3-11-45-42(8-1)43-9-2-4-12-46(43)51-50(45)53-32-48(54-51)40-30-26-38(27-31-40)36-22-18-34(19-23-36)33-16-20-35(21-17-33)37-24-28-39(29-25-37)41-13-7-14-47-44-10-5-6-15-49(44)55-52(41)47/h1-32H.
What are the key properties of 3-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
3-[4-[4-[4-(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-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).