2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one

C23H25ClOS2 — CID 91119236

IUPAC2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2cccs2)c2ccc(Cl)s2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C23H25ClOS2/c1-22(2,3)15-12-14(13-16(21(15)25)23(4,5)6)20(17-8-7-11-26-17)18-9-10-19(24)27-18/h7-13H,1-6H3
InChIKeyFFNDJWOIVJBIKQ-UHFFFAOYSA-N
MW417.04 g/mol
LogP7.79
Rot. Bonds2

About 2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 91119236) has the molecular formula C23H25ClOS2 and a molecular weight of 417.04 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one
PubChem CID91119236
Molecular FormulaC23H25ClOS2
Molecular Weight417.04 g/mol
Exact Mass416.10
IUPAC Name2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2cccs2)c2ccc(Cl)s2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C23H25ClOS2/c1-22(2,3)15-12-14(13-16(21(15)25)23(4,5)6)20(17-8-7-11-26-17)18-9-10-19(24)27-18/h7-13H,1-6H3
InChIKeyFFNDJWOIVJBIKQ-UHFFFAOYSA-N
XLogP7.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.04
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 143139388
2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58793410
5-chloro-N-(2-oxo-2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 58248868
2-[cyclopenta-2,4-dien-1-ylidene(thiophen-2-yl)methyl]thiophene
CID 11139311
2-amino-1-(5-chlorothiophen-2-yl)-2-phenylpropan-1-one
CID 116563850
N-[(Z)-1-(5-chlorothiophen-2-yl)butylideneamino]thiophene-2-carboxamide
CID 6517677
2-[bis(4-chlorophenyl)methyl]-5-[[2,3-bis(dithiophen-2-ylmethylidene)cyclopropylidene]-thiophen-2-ylmethyl]thiophene
CID 102462682
3-amino-1-(5-chlorothiophen-2-yl)-2,2,3-trimethylbutan-1-one
CID 116573539
2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one
CID 20823573
1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 144689379
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one
CID 91226307
1-(5-chlorothiophen-2-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]propan-1-one
CID 79485799

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one (CID 91119236) is 2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(c2cccs2)c2ccc(Cl)s2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is FFNDJWOIVJBIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClOS2/c1-22(2,3)15-12-14(13-16(21(15)25)23(4,5)6)20(17-8-7-11-26-17)18-9-10-19(24)27-18/h7-13H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 417.04 g/mol, XLogP of 7.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 91119236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).