2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole

C34H22S8 — CID 15207558

IUPAC2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole
SMILESCC(=C1Sc2ccccc2S1)c1ccc(C(=C2Sc3ccccc3S2)c2ccc(C(C)=C3Sc4ccccc4S3)s2)s1
InChIInChI=1S/C34H22S8/c1-19(32-37-23-9-3-4-10-24(23)38-32)21-15-17-29(35-21)31(34-41-27-13-7-8-14-28(27)42-34)30-18-16-22(36-30)20(2)33-39-25-11-5-6-12-26(25)40-33/h3-18H,1-2H3
InChIKeyNEOKRDDXVFMOGE-UHFFFAOYSA-N
MW687.09 g/mol
LogP13.60
Rot. Bonds4

About 2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole

2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole (PubChem CID 15207558) has the molecular formula C34H22S8 and a molecular weight of 687.09 g/mol. Its IUPAC name is 2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole
PubChem CID15207558
Molecular FormulaC34H22S8
Molecular Weight687.09 g/mol
Exact Mass685.95
IUPAC Name2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole
SMILESCC(=C1Sc2ccccc2S1)c1ccc(C(=C2Sc3ccccc3S2)c2ccc(C(C)=C3Sc4ccccc4S3)s2)s1
InChIInChI=1S/C34H22S8/c1-19(32-37-23-9-3-4-10-24(23)38-32)21-15-17-29(35-21)31(34-41-27-13-7-8-14-28(27)42-34)30-18-16-22(36-30)20(2)33-39-25-11-5-6-12-26(25)40-33/h3-18H,1-2H3
InChIKeyNEOKRDDXVFMOGE-UHFFFAOYSA-N
XLogP13.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.09
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole?
The IUPAC name of 2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole (CID 15207558) is 2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole is CC(=C1Sc2ccccc2S1)c1ccc(C(=C2Sc3ccccc3S2)c2ccc(C(C)=C3Sc4ccccc4S3)s2)s1.
What is the InChIKey of 2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole?
The InChIKey is NEOKRDDXVFMOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22S8/c1-19(32-37-23-9-3-4-10-24(23)38-32)21-15-17-29(35-21)31(34-41-27-13-7-8-14-28(27)42-34)30-18-16-22(36-30)20(2)33-39-25-11-5-6-12-26(25)40-33/h3-18H,1-2H3.
What are the key properties of 2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole?
2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole has a molecular weight of 687.09 g/mol, XLogP of 13.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[1,3-benzodithiol-2-ylidene-[5-[1-(1,3-benzodithiol-2-ylidene)ethyl]thiophen-2-yl]methyl]thiophen-2-yl]ethylidene]-1,3-benzodithiole is sourced from PubChem (CID 15207558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).