2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole

C38H22S10 — CID 102529759

IUPAC2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole
SMILESCC1=C(C)SC(=C2C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C2=C2Sc3ccccc3S2)S1
InChIInChI=1S/C38H22S10/c1-19-20(2)40-34(39-19)29-30(35-41-21-11-3-4-12-22(21)42-35)32(37-45-25-15-7-8-16-26(25)46-37)33(38-47-27-17-9-10-18-28(27)48-38)31(29)36-43-23-13-5-6-14-24(23)44-36/h3-18H,1-2H3
InChIKeyDFJGMWCNIUTEBA-UHFFFAOYSA-N
MW799.26 g/mol
LogP15.38
Rot. Bonds

About 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole

2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole (PubChem CID 102529759) has the molecular formula C38H22S10 and a molecular weight of 799.26 g/mol. Its IUPAC name is 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole
PubChem CID102529759
Molecular FormulaC38H22S10
Molecular Weight799.26 g/mol
Exact Mass797.89
IUPAC Name2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole
SMILESCC1=C(C)SC(=C2C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C2=C2Sc3ccccc3S2)S1
InChIInChI=1S/C38H22S10/c1-19-20(2)40-34(39-19)29-30(35-41-21-11-3-4-12-22(21)42-35)32(37-45-25-15-7-8-16-26(25)46-37)33(38-47-27-17-9-10-18-28(27)48-38)31(29)36-43-23-13-5-6-14-24(23)44-36/h3-18H,1-2H3
InChIKeyDFJGMWCNIUTEBA-UHFFFAOYSA-N
XLogP15.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.26
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole?
The IUPAC name of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole (CID 102529759) is 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole is CC1=C(C)SC(=C2C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C2=C2Sc3ccccc3S2)S1.
What is the InChIKey of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole?
The InChIKey is DFJGMWCNIUTEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S10/c1-19-20(2)40-34(39-19)29-30(35-41-21-11-3-4-12-22(21)42-35)32(37-45-25-15-7-8-16-26(25)46-37)33(38-47-27-17-9-10-18-28(27)48-38)31(29)36-43-23-13-5-6-14-24(23)44-36/h3-18H,1-2H3.
What are the key properties of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole?
2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole has a molecular weight of 799.26 g/mol, XLogP of 15.38, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-(4,5-dimethyl-1,3-dithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole is sourced from PubChem (CID 102529759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).