2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one

C42H52O2S — CID 20756156

IUPAC2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C(C2CCCCC2)=CC(=Cc2ccc(C=C3C=C(C4CCCCC4)C(=O)C(C4CCCCC4)=C3)s2)C=C1C1CCCCC1
InChIInChI=1S/C42H52O2S/c43-41-37(31-13-5-1-6-14-31)25-29(26-38(41)32-15-7-2-8-16-32)23-35-21-22-36(45-35)24-30-27-39(33-17-9-3-10-18-33)42(44)40(28-30)34-19-11-4-12-20-34/h21-28,31-34H,1-20H2
InChIKeyVKOSMRBGWPRKGC-UHFFFAOYSA-N
MW620.94 g/mol
LogP11.71
Rot. Bonds6

About 2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one

2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20756156) has the molecular formula C42H52O2S and a molecular weight of 620.94 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID20756156
Molecular FormulaC42H52O2S
Molecular Weight620.94 g/mol
Exact Mass620.37
IUPAC Name2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C(C2CCCCC2)=CC(=Cc2ccc(C=C3C=C(C4CCCCC4)C(=O)C(C4CCCCC4)=C3)s2)C=C1C1CCCCC1
InChIInChI=1S/C42H52O2S/c43-41-37(31-13-5-1-6-14-31)25-29(26-38(41)32-15-7-2-8-16-32)23-35-21-22-36(45-35)24-30-27-39(33-17-9-3-10-18-33)42(44)40(28-30)34-19-11-4-12-20-34/h21-28,31-34H,1-20H2
InChIKeyVKOSMRBGWPRKGC-UHFFFAOYSA-N
XLogP11.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.94
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}

Analyze 2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

2,6-dicyclohexyl-4-[(3,5-dicyclohexyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
CID 21481736
2-cyclododecylnaphthalene-1,4-dione
CID 142748981
4-[[(4-chlorophenyl)diazenyl]methylidene]-2,6-dicyclohexylcyclohexa-2,5-dien-1-one
CID 22899900
(4E)-2-cyclohexyl-4-(3-cyclohexyl-4-oxonaphthalen-1-ylidene)naphthalen-1-one
CID 59920429
N-cyclohexyl-1-[5-(cyclohexyliminomethyl)thiophen-2-yl]methanimine
CID 15443759
2,6-bis[(5-methylthiophen-2-yl)methylidene]cyclohexan-1-one
CID 4642139
3-cyclohexylisothiochromen-1-one
CID 14814144
2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one
CID 130410710
1-(5-cyclopentylthiophen-2-yl)ethanamine
CID 83831089
5-cyclohexyl-1,3-dimethylpyrimidine-2,4-dione
CID 14386102
1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one
CID 11073761
2-(2-cyclohexylthiophen-3-yl)acetaldehyde
CID 174397683

Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one (CID 20756156) is 2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one is O=C1C(C2CCCCC2)=CC(=Cc2ccc(C=C3C=C(C4CCCCC4)C(=O)C(C4CCCCC4)=C3)s2)C=C1C1CCCCC1.
What is the InChIKey of 2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is VKOSMRBGWPRKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52O2S/c43-41-37(31-13-5-1-6-14-31)25-29(26-38(41)32-15-7-2-8-16-32)23-35-21-22-36(45-35)24-30-27-39(33-17-9-3-10-18-33)42(44)40(28-30)34-19-11-4-12-20-34/h21-28,31-34H,1-20H2.
What are the key properties of 2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 620.94 g/mol, XLogP of 11.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-4-[[5-[(3,5-dicyclohexyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20756156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).