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

C44H52O2S3 — CID 20756230

IUPAC2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccc(C)s3)s2)s1
InChIInChI=1S/C44H52O2S3/c1-25-15-17-33(47-25)37(27-21-29(41(3,4)5)39(45)30(22-27)42(6,7)8)35-19-20-36(49-35)38(34-18-16-26(2)48-34)28-23-31(43(9,10)11)40(46)32(24-28)44(12,13)14/h15-24H,1-14H3
InChIKeyIHTGZRJRBPRECB-UHFFFAOYSA-N
MW709.10 g/mol
LogP13.15
Rot. Bonds4

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

2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20756230) has the molecular formula C44H52O2S3 and a molecular weight of 709.10 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID20756230
Molecular FormulaC44H52O2S3
Molecular Weight709.10 g/mol
Exact Mass708.31
IUPAC Name2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccc(C)s3)s2)s1
InChIInChI=1S/C44H52O2S3/c1-25-15-17-33(47-25)37(27-21-29(41(3,4)5)39(45)30(22-27)42(6,7)8)35-19-20-36(49-35)38(34-18-16-26(2)48-34)28-23-31(43(9,10)11)40(46)32(24-28)44(12,13)14/h15-24H,1-14H3
InChIKeyIHTGZRJRBPRECB-UHFFFAOYSA-N
XLogP13.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.10
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one (CID 20756230) is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one is Cc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccc(C)s3)s2)s1.
What is the InChIKey of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is IHTGZRJRBPRECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52O2S3/c1-25-15-17-33(47-25)37(27-21-29(41(3,4)5)39(45)30(22-27)42(6,7)8)35-19-20-36(49-35)38(34-18-16-26(2)48-34)28-23-31(43(9,10)11)40(46)32(24-28)44(12,13)14/h15-24H,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 709.10 g/mol, XLogP of 13.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(5-methylthiophen-2-yl)methyl]thiophen-2-yl]-(5-methylthiophen-2-yl)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20756230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).