4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one

C29H19BrOS — CID 13414949

IUPAC4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one
SMILESO=C1C(Br)=C(Sc2ccccc2)C(=C(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C29H19BrOS/c30-27-28(31)24-19-11-10-18-23(24)26(29(27)32-22-16-8-3-9-17-22)25(20-12-4-1-5-13-20)21-14-6-2-7-15-21/h1-19H
InChIKeyHCQQMKRFRKPVDW-UHFFFAOYSA-N
MW495.44 g/mol
LogP8.24
Rot. Bonds4

About 4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one

4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one (PubChem CID 13414949) has the molecular formula C29H19BrOS and a molecular weight of 495.44 g/mol. Its IUPAC name is 4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one.

Molecular Properties

Compound Name4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one
PubChem CID13414949
Molecular FormulaC29H19BrOS
Molecular Weight495.44 g/mol
Exact Mass494.03
IUPAC Name4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one
SMILESO=C1C(Br)=C(Sc2ccccc2)C(=C(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C29H19BrOS/c30-27-28(31)24-19-11-10-18-23(24)26(29(27)32-22-16-8-3-9-17-22)25(20-12-4-1-5-13-20)21-14-6-2-7-15-21/h1-19H
InChIKeyHCQQMKRFRKPVDW-UHFFFAOYSA-N
XLogP8.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one?
The IUPAC name of 4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one (CID 13414949) is 4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one.
What is the SMILES notation for 4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one?
The canonical SMILES for 4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one is O=C1C(Br)=C(Sc2ccccc2)C(=C(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of 4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one?
The InChIKey is HCQQMKRFRKPVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrOS/c30-27-28(31)24-19-11-10-18-23(24)26(29(27)32-22-16-8-3-9-17-22)25(20-12-4-1-5-13-20)21-14-6-2-7-15-21/h1-19H.
What are the key properties of 4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one?
4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one has a molecular weight of 495.44 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydrylidene-2-bromo-3-phenylsulfanylnaphthalen-1-one is sourced from PubChem (CID 13414949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).