7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine

C52H30N2OS — CID 89417103

IUPAC7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc3c(c2)c2ccccc2c2ncc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc32)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C52H30N2OS/c1-2-18-41-38(15-1)45-29-32(31-11-7-12-33(27-31)36-19-9-21-43-39-16-3-5-23-47(39)55-51(36)43)25-26-42(45)50-49(41)53-30-46(54-50)35-14-8-13-34(28-35)37-20-10-22-44-40-17-4-6-24-48(40)56-52(37)44/h1-30H
InChIKeyGBMJPNYMDOOFMM-UHFFFAOYSA-N
MW730.89 g/mol
LogP14.87
Rot. Bonds4

About 7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine

7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine (PubChem CID 89417103) has the molecular formula C52H30N2OS and a molecular weight of 730.89 g/mol. Its IUPAC name is 7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
PubChem CID89417103
Molecular FormulaC52H30N2OS
Molecular Weight730.89 g/mol
Exact Mass730.21
IUPAC Name7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc3c(c2)c2ccccc2c2ncc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc32)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C52H30N2OS/c1-2-18-41-38(15-1)45-29-32(31-11-7-12-33(27-31)36-19-9-21-43-39-16-3-5-23-47(39)55-51(36)43)25-26-42(45)50-49(41)53-30-46(54-50)35-14-8-13-34(28-35)37-20-10-22-44-40-17-4-6-24-48(40)56-52(37)44/h1-30H
InChIKeyGBMJPNYMDOOFMM-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 7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine (CID 89417103) is 7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine is c1cc(-c2ccc3c(c2)c2ccccc2c2ncc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)nc32)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine?
The InChIKey is GBMJPNYMDOOFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2OS/c1-2-18-41-38(15-1)45-29-32(31-11-7-12-33(27-31)36-19-9-21-43-39-16-3-5-23-47(39)55-51(36)43)25-26-42(45)50-49(41)53-30-46(54-50)35-14-8-13-34(28-35)37-20-10-22-44-40-17-4-6-24-48(40)56-52(37)44/h1-30H.
What are the key properties of 7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine?
7-(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 7-(3-dibenzofuran-4-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 89417103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).