2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one

C21H18Br2O — CID 3512133

IUPAC2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CC(=Cc2ccccc2Br)C(=O)C(=Cc2ccccc2Br)C1
InChIInChI=1S/C21H18Br2O/c1-14-10-17(12-15-6-2-4-8-19(15)22)21(24)18(11-14)13-16-7-3-5-9-20(16)23/h2-9,12-14H,10-11H2,1H3
InChIKeyDPCPTISPIMFHIU-UHFFFAOYSA-N
MW446.18 g/mol
LogP6.68
Rot. Bonds2

About 2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one

2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 3512133) has the molecular formula C21H18Br2O and a molecular weight of 446.18 g/mol. Its IUPAC name is 2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID3512133
Molecular FormulaC21H18Br2O
Molecular Weight446.18 g/mol
Exact Mass443.97
IUPAC Name2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CC(=Cc2ccccc2Br)C(=O)C(=Cc2ccccc2Br)C1
InChIInChI=1S/C21H18Br2O/c1-14-10-17(12-15-6-2-4-8-19(15)22)21(24)18(11-14)13-16-7-3-5-9-20(16)23/h2-9,12-14H,10-11H2,1H3
InChIKeyDPCPTISPIMFHIU-UHFFFAOYSA-N
XLogP6.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.18
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of 2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one (CID 3512133) is 2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for 2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one is CC1CC(=Cc2ccccc2Br)C(=O)C(=Cc2ccccc2Br)C1.
What is the InChIKey of 2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is DPCPTISPIMFHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2O/c1-14-10-17(12-15-6-2-4-8-19(15)22)21(24)18(11-14)13-16-7-3-5-9-20(16)23/h2-9,12-14H,10-11H2,1H3.
What are the key properties of 2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one?
2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 446.18 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(2-bromophenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 3512133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).