N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine

C32H18FNO2 — CID 176881447

IUPACN-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine
SMILESFc1ccc2ccc3c(N(c4coc5ccccc45)c4coc5ccccc45)ccc4ccc1c2c43
InChIInChI=1S/C32H18FNO2/c33-25-15-11-19-10-14-24-26(16-12-20-9-13-21(25)31(19)32(20)24)34(27-17-35-29-7-3-1-5-22(27)29)28-18-36-30-8-4-2-6-23(28)30/h1-18H
InChIKeyJSCAKICPHQMZFE-UHFFFAOYSA-N
MW467.50 g/mol
LogP9.69
Rot. Bonds3

About N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine

N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine (PubChem CID 176881447) has the molecular formula C32H18FNO2 and a molecular weight of 467.50 g/mol. Its IUPAC name is N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine
PubChem CID176881447
Molecular FormulaC32H18FNO2
Molecular Weight467.50 g/mol
Exact Mass467.13
IUPAC NameN-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine
SMILESFc1ccc2ccc3c(N(c4coc5ccccc45)c4coc5ccccc45)ccc4ccc1c2c43
InChIInChI=1S/C32H18FNO2/c33-25-15-11-19-10-14-24-26(16-12-20-9-13-21(25)31(19)32(20)24)34(27-17-35-29-7-3-1-5-22(27)29)28-18-36-30-8-4-2-6-23(28)30/h1-18H
InChIKeyJSCAKICPHQMZFE-UHFFFAOYSA-N
XLogP9.69
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 59.69
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 N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine?
The IUPAC name of N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine (CID 176881447) is N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine.
What is the SMILES notation for N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine?
The canonical SMILES for N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine is Fc1ccc2ccc3c(N(c4coc5ccccc45)c4coc5ccccc45)ccc4ccc1c2c43.
What is the InChIKey of N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine?
The InChIKey is JSCAKICPHQMZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18FNO2/c33-25-15-11-19-10-14-24-26(16-12-20-9-13-21(25)31(19)32(20)24)34(27-17-35-29-7-3-1-5-22(27)29)28-18-36-30-8-4-2-6-23(28)30/h1-18H.
What are the key properties of N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine?
N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine has a molecular weight of 467.50 g/mol, XLogP of 9.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-yl)-N-(6-fluoropyren-1-yl)-1-benzofuran-3-amine is sourced from PubChem (CID 176881447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).