2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine

C27H16N2O3 — CID 126718359

IUPAC2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine
SMILESO=[N+]([O-])c1ccc(-c2ccccn2)cc1-c1ccc2ccc3c4ccccc4oc3c2c1
InChIInChI=1S/C27H16N2O3/c30-29(31)25-13-11-19(24-6-3-4-14-28-24)16-22(25)18-9-8-17-10-12-21-20-5-1-2-7-26(20)32-27(21)23(17)15-18/h1-16H
InChIKeyVSJWBGAHEZPQNZ-UHFFFAOYSA-N
MW416.44 g/mol
LogP7.38
Rot. Bonds3

About 2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine

2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine (PubChem CID 126718359) has the molecular formula C27H16N2O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine.

Molecular Properties

Compound Name2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine
PubChem CID126718359
Molecular FormulaC27H16N2O3
Molecular Weight416.44 g/mol
Exact Mass416.12
IUPAC Name2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine
SMILESO=[N+]([O-])c1ccc(-c2ccccn2)cc1-c1ccc2ccc3c4ccccc4oc3c2c1
InChIInChI=1S/C27H16N2O3/c30-29(31)25-13-11-19(24-6-3-4-14-28-24)16-22(25)18-9-8-17-10-12-21-20-5-1-2-7-26(20)32-27(21)23(17)15-18/h1-16H
InChIKeyVSJWBGAHEZPQNZ-UHFFFAOYSA-N
XLogP7.38
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine?
The IUPAC name of 2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine (CID 126718359) is 2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine.
What is the SMILES notation for 2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine?
The canonical SMILES for 2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine is O=[N+]([O-])c1ccc(-c2ccccn2)cc1-c1ccc2ccc3c4ccccc4oc3c2c1.
What is the InChIKey of 2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine?
The InChIKey is VSJWBGAHEZPQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O3/c30-29(31)25-13-11-19(24-6-3-4-14-28-24)16-22(25)18-9-8-17-10-12-21-20-5-1-2-7-26(20)32-27(21)23(17)15-18/h1-16H.
What are the key properties of 2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine?
2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine has a molecular weight of 416.44 g/mol, XLogP of 7.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphtho[1,2-b][1]benzofuran-2-yl-4-nitrophenyl)pyridine is sourced from PubChem (CID 126718359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).