(2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one

C24H24Br2O — CID 6380226

IUPAC(2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)C1C/C(=C/c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1
InChIInChI=1S/C24H24Br2O/c1-24(2,3)20-14-18(12-16-4-8-21(25)9-5-16)23(27)19(15-20)13-17-6-10-22(26)11-7-17/h4-13,20H,14-15H2,1-3H3/b18-12-,19-13+
InChIKeyKMSRZQWUGNAALE-MGYAYREDSA-N
MW488.26 g/mol
LogP7.70
Rot. Bonds2

About (2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one

(2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one (PubChem CID 6380226) has the molecular formula C24H24Br2O and a molecular weight of 488.26 g/mol. Its IUPAC name is (2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one
PubChem CID6380226
Molecular FormulaC24H24Br2O
Molecular Weight488.26 g/mol
Exact Mass486.02
IUPAC Name(2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)C1C/C(=C/c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1
InChIInChI=1S/C24H24Br2O/c1-24(2,3)20-14-18(12-16-4-8-21(25)9-5-16)23(27)19(15-20)13-17-6-10-22(26)11-7-17/h4-13,20H,14-15H2,1-3H3/b18-12-,19-13+
InChIKeyKMSRZQWUGNAALE-MGYAYREDSA-N
XLogP7.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.26
LogP ≤ 57.70
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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Related Compounds

(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6303931
(2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
CID 6283777
(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 17370191
(2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 46505888
(7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-5-tert-butyl-2,3,3a,4,5,6-hexahydroindazole
CID 102552185
(2Z,6Z)-4-(4-hydroxyphenyl)-2,6-bis[(4-hydroxyphenyl)methylidene]cyclohexan-1-one
CID 177391216
(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2331629
4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one
CID 72685320
2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829
(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
CID 2304864
1-bromo-4-[(3-methylcyclobutylidene)methyl]benzene
CID 130375540
(2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one
CID 126500097

Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one?
The IUPAC name of (2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one (CID 6380226) is (2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one?
The canonical SMILES for (2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one is CC(C)(C)C1C/C(=C/c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1.
What is the InChIKey of (2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one?
The InChIKey is KMSRZQWUGNAALE-MGYAYREDSA-N. The full InChI is InChI=1S/C24H24Br2O/c1-24(2,3)20-14-18(12-16-4-8-21(25)9-5-16)23(27)19(15-20)13-17-6-10-22(26)11-7-17/h4-13,20H,14-15H2,1-3H3/b18-12-,19-13+.
What are the key properties of (2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one?
(2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one has a molecular weight of 488.26 g/mol, XLogP of 7.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one is sourced from PubChem (CID 6380226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).