11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine

C52H30N2OS — CID 89417085

IUPAC11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc3c4ccccc4c4nc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cnc4c3c2)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C52H30N2OS/c1-2-18-42-38(15-1)39-26-25-32(31-11-7-12-33(27-31)36-19-9-21-43-40-16-3-5-23-47(40)55-51(36)43)29-45(39)49-50(42)54-46(30-53-49)35-14-8-13-34(28-35)37-20-10-22-44-41-17-4-6-24-48(41)56-52(37)44/h1-30H
InChIKeyBOKRPDXSAYQLCZ-UHFFFAOYSA-N
MW730.89 g/mol
LogP14.87
Rot. Bonds4

About 11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine

11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine (PubChem CID 89417085) has the molecular formula C52H30N2OS and a molecular weight of 730.89 g/mol. Its IUPAC name is 11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
PubChem CID89417085
Molecular FormulaC52H30N2OS
Molecular Weight730.89 g/mol
Exact Mass730.21
IUPAC Name11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc3c4ccccc4c4nc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cnc4c3c2)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C52H30N2OS/c1-2-18-42-38(15-1)39-26-25-32(31-11-7-12-33(27-31)36-19-9-21-43-40-16-3-5-23-47(40)55-51(36)43)29-45(39)49-50(42)54-46(30-53-49)35-14-8-13-34(28-35)37-20-10-22-44-41-17-4-6-24-48(41)56-52(37)44/h1-30H
InChIKeyBOKRPDXSAYQLCZ-UHFFFAOYSA-N
XLogP14.87
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.89
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine (CID 89417085) is 11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine is c1cc(-c2ccc3c4ccccc4c4nc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cnc4c3c2)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine?
The InChIKey is BOKRPDXSAYQLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2OS/c1-2-18-42-38(15-1)39-26-25-32(31-11-7-12-33(27-31)36-19-9-21-43-40-16-3-5-23-47(40)55-51(36)43)29-45(39)49-50(42)54-46(30-53-49)35-14-8-13-34(28-35)37-20-10-22-44-41-17-4-6-24-48(41)56-52(37)44/h1-30H.
What are the key properties of 11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine?
11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine has a molecular weight of 730.89 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 89417085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).