3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine

C40H32N2O — CID 58409972

IUPAC3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine
SMILESCC(C)c1ccc2c(c1)c1cc(C(C)C)ccc1c1nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)cnc21
InChIInChI=1S/C40H32N2O/c1-23(2)25-15-17-31-34(20-25)35-21-26(24(3)4)16-18-32(35)39-38(31)41-22-36(42-39)28-10-7-9-27(19-28)29-12-8-13-33-30-11-5-6-14-37(30)43-40(29)33/h5-24H,1-4H3
InChIKeyFIPOLVHZLCTXEV-UHFFFAOYSA-N
MW556.71 g/mol
LogP11.42
Rot. Bonds4

About 3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine

3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine (PubChem CID 58409972) has the molecular formula C40H32N2O and a molecular weight of 556.71 g/mol. Its IUPAC name is 3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine
PubChem CID58409972
Molecular FormulaC40H32N2O
Molecular Weight556.71 g/mol
Exact Mass556.25
IUPAC Name3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine
SMILESCC(C)c1ccc2c(c1)c1cc(C(C)C)ccc1c1nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)cnc21
InChIInChI=1S/C40H32N2O/c1-23(2)25-15-17-31-34(20-25)35-21-26(24(3)4)16-18-32(35)39-38(31)41-22-36(42-39)28-10-7-9-27(19-28)29-12-8-13-33-30-11-5-6-14-37(30)43-40(29)33/h5-24H,1-4H3
InChIKeyFIPOLVHZLCTXEV-UHFFFAOYSA-N
XLogP11.42
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 511.42
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-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine (CID 58409972) is 3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine is CC(C)c1ccc2c(c1)c1cc(C(C)C)ccc1c1nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)cnc21.
What is the InChIKey of 3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine?
The InChIKey is FIPOLVHZLCTXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O/c1-23(2)25-15-17-31-34(20-25)35-21-26(24(3)4)16-18-32(35)39-38(31)41-22-36(42-39)28-10-7-9-27(19-28)29-12-8-13-33-30-11-5-6-14-37(30)43-40(29)33/h5-24H,1-4H3.
What are the key properties of 3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine?
3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine has a molecular weight of 556.71 g/mol, XLogP of 11.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzofuran-4-ylphenyl)-7,10-di(propan-2-yl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58409972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).