3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine

C40H26N2O — CID 163653874

IUPAC3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine
SMILESC1=Cc2c(c3nc(-c4cccc(-c5cccc(-c6ccc7oc8ccccc8c7c6)c5)c4)cnc3c3ccccc23)CC1
InChIInChI=1S/C40H26N2O/c1-3-16-33-30(13-1)31-14-2-4-17-34(31)40-39(33)41-24-36(42-40)29-12-8-11-27(22-29)25-9-7-10-26(21-25)28-19-20-38-35(23-28)32-15-5-6-18-37(32)43-38/h1-3,5-16,18-24H,4,17H2
InChIKeyIONGWIKERSUCPV-UHFFFAOYSA-N
MW550.66 g/mol
LogP10.64
Rot. Bonds3

About 3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine

3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine (PubChem CID 163653874) has the molecular formula C40H26N2O and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine
PubChem CID163653874
Molecular FormulaC40H26N2O
Molecular Weight550.66 g/mol
Exact Mass550.20
IUPAC Name3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine
SMILESC1=Cc2c(c3nc(-c4cccc(-c5cccc(-c6ccc7oc8ccccc8c7c6)c5)c4)cnc3c3ccccc23)CC1
InChIInChI=1S/C40H26N2O/c1-3-16-33-30(13-1)31-14-2-4-17-34(31)40-39(33)41-24-36(42-40)29-12-8-11-27(22-29)25-9-7-10-26(21-25)28-19-20-38-35(23-28)32-15-5-6-18-37(32)43-38/h1-3,5-16,18-24H,4,17H2
InChIKeyIONGWIKERSUCPV-UHFFFAOYSA-N
XLogP10.64
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 510.64
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-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine (CID 163653874) is 3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine is C1=Cc2c(c3nc(-c4cccc(-c5cccc(-c6ccc7oc8ccccc8c7c6)c5)c4)cnc3c3ccccc23)CC1.
What is the InChIKey of 3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine?
The InChIKey is IONGWIKERSUCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2O/c1-3-16-33-30(13-1)31-14-2-4-17-34(31)40-39(33)41-24-36(42-40)29-12-8-11-27(22-29)25-9-7-10-26(21-25)28-19-20-38-35(23-28)32-15-5-6-18-37(32)43-38/h1-3,5-16,18-24H,4,17H2.
What are the key properties of 3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine?
3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine has a molecular weight of 550.66 g/mol, XLogP of 10.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-5,6-dihydrophenanthro[9,10-b]pyrazine is sourced from PubChem (CID 163653874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).