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

C46H28N2O — CID 129063434

IUPAC3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1
InChIInChI=1S/C46H28N2O/c1-3-16-39-36(13-1)37-14-2-4-17-40(37)46-45(39)47-28-42(48-46)35-12-8-11-33(26-35)32-10-7-9-31(25-32)29-19-21-30(22-20-29)34-23-24-44-41(27-34)38-15-5-6-18-43(38)49-44/h1-28H
InChIKeyHRJIEAYCNVOQBZ-UHFFFAOYSA-N
MW624.74 g/mol
LogP12.50
Rot. Bonds4

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

3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063434) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID129063434
Molecular FormulaC46H28N2O
Molecular Weight624.74 g/mol
Exact Mass624.22
IUPAC Name3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1
InChIInChI=1S/C46H28N2O/c1-3-16-39-36(13-1)37-14-2-4-17-40(37)46-45(39)47-28-42(48-46)35-12-8-11-33(26-35)32-10-7-9-31(25-32)29-19-21-30(22-20-29)34-23-24-44-41(27-34)38-15-5-6-18-43(38)49-44/h1-28H
InChIKeyHRJIEAYCNVOQBZ-UHFFFAOYSA-N
XLogP12.50
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 512.50
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-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063434) is 3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1.
What is the InChIKey of 3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is HRJIEAYCNVOQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c1-3-16-39-36(13-1)37-14-2-4-17-40(37)46-45(39)47-28-42(48-46)35-12-8-11-33(26-35)32-10-7-9-31(25-32)29-19-21-30(22-20-29)34-23-24-44-41(27-34)38-15-5-6-18-43(38)49-44/h1-28H.
What are the key properties of 3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 624.74 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).