2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one

C34H40Br2O2S2 — CID 132516275

IUPAC2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=c2sc3c(Br)c(=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)sc3c2Br)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C34H40Br2O2S2/c1-31(2,3)19-13-17(14-20(25(19)37)32(4,5)6)27-23(35)29-30(39-27)24(36)28(40-29)18-15-21(33(7,8)9)26(38)22(16-18)34(10,11)12/h13-16H,1-12H3
InChIKeyJFTGVFNIMUFKTQ-UHFFFAOYSA-N
MW704.63 g/mol
LogP9.84
Rot. Bonds

About 2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one (PubChem CID 132516275) has the molecular formula C34H40Br2O2S2 and a molecular weight of 704.63 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one
PubChem CID132516275
Molecular FormulaC34H40Br2O2S2
Molecular Weight704.63 g/mol
Exact Mass702.08
IUPAC Name2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=c2sc3c(Br)c(=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)sc3c2Br)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C34H40Br2O2S2/c1-31(2,3)19-13-17(14-20(25(19)37)32(4,5)6)27-23(35)29-30(39-27)24(36)28(40-29)18-15-21(33(7,8)9)26(38)22(16-18)34(10,11)12/h13-16H,1-12H3
InChIKeyJFTGVFNIMUFKTQ-UHFFFAOYSA-N
XLogP9.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.63
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]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

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one (CID 132516275) is 2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=c2sc3c(Br)c(=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)sc3c2Br)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is JFTGVFNIMUFKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Br2O2S2/c1-31(2,3)19-13-17(14-20(25(19)37)32(4,5)6)27-23(35)29-30(39-27)24(36)28(40-29)18-15-21(33(7,8)9)26(38)22(16-18)34(10,11)12/h13-16H,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 704.63 g/mol, XLogP of 9.84, 0 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-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 132516275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).