2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one

C51H56Cl2OS3 — CID 143139385

IUPAC2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one
SMILESC/C(=C\C(/C=C(\C)C(C)(C)C)=C(c1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2sc3ccccc3c2Cl)s1)c1sc2ccccc2c1Cl)C(C)(C)C
InChIInChI=1S/C51H56Cl2OS3/c1-29(48(3,4)5)25-31(26-30(2)49(6,7)8)41(46-43(52)33-19-15-17-21-37(33)56-46)39-23-24-40(55-39)42(47-44(53)34-20-16-18-22-38(34)57-47)32-27-35(50(9,10)11)45(54)36(28-32)51(12,13)14/h15-28H,1-14H3/b29-25+,30-26+
InChIKeyUXLDKXVZXWKYRU-XDHTVYJESA-N
MW852.12 g/mol
LogP17.60
Rot. Bonds6

About 2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 143139385) has the molecular formula C51H56Cl2OS3 and a molecular weight of 852.12 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID143139385
Molecular FormulaC51H56Cl2OS3
Molecular Weight852.12 g/mol
Exact Mass850.29
IUPAC Name2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one
SMILESC/C(=C\C(/C=C(\C)C(C)(C)C)=C(c1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2sc3ccccc3c2Cl)s1)c1sc2ccccc2c1Cl)C(C)(C)C
InChIInChI=1S/C51H56Cl2OS3/c1-29(48(3,4)5)25-31(26-30(2)49(6,7)8)41(46-43(52)33-19-15-17-21-37(33)56-46)39-23-24-40(55-39)42(47-44(53)34-20-16-18-22-38(34)57-47)32-27-35(50(9,10)11)45(54)36(28-32)51(12,13)14/h15-28H,1-14H3/b29-25+,30-26+
InChIKeyUXLDKXVZXWKYRU-XDHTVYJESA-N
XLogP17.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.12
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,6-ditert-butyl-4-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethylidene]cyclohexa-2,5-dien-1-one
CID 91119236
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
3-chloro-N-(2-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 977596
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 107844908
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid
CID 43618669
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 5409178
3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4319097

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one (CID 143139385) is 2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one is C/C(=C\C(/C=C(\C)C(C)(C)C)=C(c1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2sc3ccccc3c2Cl)s1)c1sc2ccccc2c1Cl)C(C)(C)C.
What is the InChIKey of 2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is UXLDKXVZXWKYRU-XDHTVYJESA-N. The full InChI is InChI=1S/C51H56Cl2OS3/c1-29(48(3,4)5)25-31(26-30(2)49(6,7)8)41(46-43(52)33-19-15-17-21-37(33)56-46)39-23-24-40(55-39)42(47-44(53)34-20-16-18-22-38(34)57-47)32-27-35(50(9,10)11)45(54)36(28-32)51(12,13)14/h15-28H,1-14H3/b29-25+,30-26+.
What are the key properties of 2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 852.12 g/mol, XLogP of 17.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(3-chloro-1-benzothiophen-2-yl)-[5-[(3E)-1-(3-chloro-1-benzothiophen-2-yl)-4,5,5-trimethyl-2-[(E)-2,3,3-trimethylbut-1-enyl]hexa-1,3-dienyl]thiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 143139385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).