2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole

C37H36S12 — CID 102498916

IUPAC2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole
SMILESCSC1=C(SC)SC(=C2SC=C(c3ccc(C(=C=C(c4ccc(C5=CSC(=C6SC(SC)=C(SC)S6)S5)cc4)C(C)C)C(C)C)cc3)S2)S1
InChIInChI=1S/C37H36S12/c1-20(2)26(22-9-13-24(14-10-22)28-18-42-34(44-28)36-46-30(38-5)31(39-6)47-36)17-27(21(3)4)23-11-15-25(16-12-23)29-19-43-35(45-29)37-48-32(40-7)33(41-8)49-37/h9-16,18-21H,1-8H3
InChIKeyOWZKMIOSOWUZQV-UHFFFAOYSA-N
MW865.50 g/mol
LogP16.54
Rot. Bonds10

About 2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole

2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole (PubChem CID 102498916) has the molecular formula C37H36S12 and a molecular weight of 865.50 g/mol. Its IUPAC name is 2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole.

Molecular Properties

Compound Name2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole
PubChem CID102498916
Molecular FormulaC37H36S12
Molecular Weight865.50 g/mol
Exact Mass863.95
IUPAC Name2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole
SMILESCSC1=C(SC)SC(=C2SC=C(c3ccc(C(=C=C(c4ccc(C5=CSC(=C6SC(SC)=C(SC)S6)S5)cc4)C(C)C)C(C)C)cc3)S2)S1
InChIInChI=1S/C37H36S12/c1-20(2)26(22-9-13-24(14-10-22)28-18-42-34(44-28)36-46-30(38-5)31(39-6)47-36)17-27(21(3)4)23-11-15-25(16-12-23)29-19-43-35(45-29)37-48-32(40-7)33(41-8)49-37/h9-16,18-21H,1-8H3
InChIKeyOWZKMIOSOWUZQV-UHFFFAOYSA-N
XLogP16.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.50
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole?
The IUPAC name of 2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole (CID 102498916) is 2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole.
What is the SMILES notation for 2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole?
The canonical SMILES for 2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole is CSC1=C(SC)SC(=C2SC=C(c3ccc(C(=C=C(c4ccc(C5=CSC(=C6SC(SC)=C(SC)S6)S5)cc4)C(C)C)C(C)C)cc3)S2)S1.
What is the InChIKey of 2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole?
The InChIKey is OWZKMIOSOWUZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36S12/c1-20(2)26(22-9-13-24(14-10-22)28-18-42-34(44-28)36-46-30(38-5)31(39-6)47-36)17-27(21(3)4)23-11-15-25(16-12-23)29-19-43-35(45-29)37-48-32(40-7)33(41-8)49-37/h9-16,18-21H,1-8H3.
What are the key properties of 2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole?
2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole has a molecular weight of 865.50 g/mol, XLogP of 16.54, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[4-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]phenyl]-2,6-dimethylhepta-3,4-dien-3-yl]phenyl]-1,3-dithiol-2-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole is sourced from PubChem (CID 102498916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).