4-benzhydrylidene-2,3-dibromonaphthalen-1-one

C23H14Br2O — CID 12963079

IUPAC4-benzhydrylidene-2,3-dibromonaphthalen-1-one
SMILESO=C1C(Br)=C(Br)C(=C(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C23H14Br2O/c24-21-20(17-13-7-8-14-18(17)23(26)22(21)25)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H
InChIKeyYGZWVPHJZOTMGK-UHFFFAOYSA-N
MW466.17 g/mol
LogP6.84
Rot. Bonds2

About 4-benzhydrylidene-2,3-dibromonaphthalen-1-one

4-benzhydrylidene-2,3-dibromonaphthalen-1-one (PubChem CID 12963079) has the molecular formula C23H14Br2O and a molecular weight of 466.17 g/mol. Its IUPAC name is 4-benzhydrylidene-2,3-dibromonaphthalen-1-one.

Molecular Properties

Compound Name4-benzhydrylidene-2,3-dibromonaphthalen-1-one
PubChem CID12963079
Molecular FormulaC23H14Br2O
Molecular Weight466.17 g/mol
Exact Mass463.94
IUPAC Name4-benzhydrylidene-2,3-dibromonaphthalen-1-one
SMILESO=C1C(Br)=C(Br)C(=C(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C23H14Br2O/c24-21-20(17-13-7-8-14-18(17)23(26)22(21)25)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H
InChIKeyYGZWVPHJZOTMGK-UHFFFAOYSA-N
XLogP6.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.17
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-benzhydrylidene-2,3-dibromonaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one
CID 13414949
1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione
CID 175371588
4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione
CID 101079192
9-[bis(3-bromophenyl)methylidene]fluorene
CID 11518766
(2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione
CID 71182665
9-benzhydrylidene-2-methylfluorene
CID 631309
10-(2-oxo-1-phenylbutylidene)anthracen-9-one
CID 59672042
CID 158261979
CID 158261979
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
anthracene-9,10-dione;carbamic acid
CID 70556478
2,3-dibromo-5-methylnaphthalene-1,4-dione
CID 11759292
anthracene-9,10-dione;hydrofluoride
CID 172728823

Frequently Asked Questions

What is the IUPAC name of 4-benzhydrylidene-2,3-dibromonaphthalen-1-one?
The IUPAC name of 4-benzhydrylidene-2,3-dibromonaphthalen-1-one (CID 12963079) is 4-benzhydrylidene-2,3-dibromonaphthalen-1-one.
What is the SMILES notation for 4-benzhydrylidene-2,3-dibromonaphthalen-1-one?
The canonical SMILES for 4-benzhydrylidene-2,3-dibromonaphthalen-1-one is O=C1C(Br)=C(Br)C(=C(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of 4-benzhydrylidene-2,3-dibromonaphthalen-1-one?
The InChIKey is YGZWVPHJZOTMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Br2O/c24-21-20(17-13-7-8-14-18(17)23(26)22(21)25)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H.
What are the key properties of 4-benzhydrylidene-2,3-dibromonaphthalen-1-one?
4-benzhydrylidene-2,3-dibromonaphthalen-1-one has a molecular weight of 466.17 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydrylidene-2,3-dibromonaphthalen-1-one is sourced from PubChem (CID 12963079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).