(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one

C31H20O — CID 10201508

IUPAC(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C31H20O/c32-30(31-27-15-7-3-11-23(27)20-24-12-4-8-16-28(24)31)18-17-29-25-13-5-1-9-21(25)19-22-10-2-6-14-26(22)29/h1-20H/b18-17+
InChIKeyADLRERWVJNCCLW-ISLYRVAYSA-N
MW408.50 g/mol
LogP8.20
Rot. Bonds3

About (E)-1,3-di(anthracen-9-yl)prop-2-en-1-one

(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one (PubChem CID 10201508) has the molecular formula C31H20O and a molecular weight of 408.50 g/mol. Its IUPAC name is (E)-1,3-di(anthracen-9-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one
PubChem CID10201508
Molecular FormulaC31H20O
Molecular Weight408.50 g/mol
Exact Mass408.15
IUPAC Name(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C31H20O/c32-30(31-27-15-7-3-11-23(27)20-24-12-4-8-16-28(24)31)18-17-29-25-13-5-1-9-21(25)19-22-10-2-6-14-26(22)29/h1-20H/b18-17+
InChIKeyADLRERWVJNCCLW-ISLYRVAYSA-N
XLogP8.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,3-di(anthracen-9-yl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-di(anthracen-9-yl)prop-2-en-1-one (CID 10201508) is (E)-1,3-di(anthracen-9-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-di(anthracen-9-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-di(anthracen-9-yl)prop-2-en-1-one is O=C(/C=C/c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12.
What is the InChIKey of (E)-1,3-di(anthracen-9-yl)prop-2-en-1-one?
The InChIKey is ADLRERWVJNCCLW-ISLYRVAYSA-N. The full InChI is InChI=1S/C31H20O/c32-30(31-27-15-7-3-11-23(27)20-24-12-4-8-16-28(24)31)18-17-29-25-13-5-1-9-21(25)19-22-10-2-6-14-26(22)29/h1-20H/b18-17+.
What are the key properties of (E)-1,3-di(anthracen-9-yl)prop-2-en-1-one?
(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one has a molecular weight of 408.50 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-di(anthracen-9-yl)prop-2-en-1-one is sourced from PubChem (CID 10201508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).