3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine

C47H30N2O — CID 129063423

IUPAC3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine
SMILESCc1nc2c3ccccc3c3ccccc3c2nc1-c1cccc(-c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)c1
InChIInChI=1S/C47H30N2O/c1-29-44(49-46-41-16-5-3-13-38(41)37-12-2-4-15-40(37)45(46)48-29)35-11-8-10-34(28-35)32-22-20-30(21-23-32)31-24-26-33(27-25-31)36-17-9-18-42-39-14-6-7-19-43(39)50-47(36)42/h2-28H,1H3
InChIKeyDVJDUXLESNDKIC-UHFFFAOYSA-N
MW638.77 g/mol
LogP12.81
Rot. Bonds4

About 3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine

3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine (PubChem CID 129063423) has the molecular formula C47H30N2O and a molecular weight of 638.77 g/mol. Its IUPAC name is 3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine
PubChem CID129063423
Molecular FormulaC47H30N2O
Molecular Weight638.77 g/mol
Exact Mass638.24
IUPAC Name3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine
SMILESCc1nc2c3ccccc3c3ccccc3c2nc1-c1cccc(-c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)c1
InChIInChI=1S/C47H30N2O/c1-29-44(49-46-41-16-5-3-13-38(41)37-12-2-4-15-40(37)45(46)48-29)35-11-8-10-34(28-35)32-22-20-30(21-23-32)31-24-26-33(27-25-31)36-17-9-18-42-39-14-6-7-19-43(39)50-47(36)42/h2-28H,1H3
InChIKeyDVJDUXLESNDKIC-UHFFFAOYSA-N
XLogP12.81
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 512.81
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-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine (CID 129063423) is 3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine is Cc1nc2c3ccccc3c3ccccc3c2nc1-c1cccc(-c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)c1.
What is the InChIKey of 3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine?
The InChIKey is DVJDUXLESNDKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2O/c1-29-44(49-46-41-16-5-3-13-38(41)37-12-2-4-15-40(37)45(46)48-29)35-11-8-10-34(28-35)32-22-20-30(21-23-32)31-24-26-33(27-25-31)36-17-9-18-42-39-14-6-7-19-43(39)50-47(36)42/h2-28H,1H3.
What are the key properties of 3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine?
3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine has a molecular weight of 638.77 g/mol, XLogP of 12.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).