2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one

C37H16OS12 — CID 102098071

IUPAC2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
SMILESO=c1sc2c(s1)SC(=C1C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C1=C1Sc3ccccc3S1)S2
InChIInChI=1S/C37H16OS12/c38-37-49-35-36(50-37)48-34(47-35)29-27(32-43-21-13-5-6-14-22(21)44-32)25(30-39-17-9-1-2-10-18(17)40-30)26(31-41-19-11-3-4-12-20(19)42-31)28(29)33-45-23-15-7-8-16-24(23)46-33/h1-16H
InChIKeyHFUDYJKLBPTCAI-UHFFFAOYSA-N
MW861.34 g/mol
LogP15.03
Rot. Bonds

About 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one

2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one (PubChem CID 102098071) has the molecular formula C37H16OS12 and a molecular weight of 861.34 g/mol. Its IUPAC name is 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one.

Molecular Properties

Compound Name2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
PubChem CID102098071
Molecular FormulaC37H16OS12
Molecular Weight861.34 g/mol
Exact Mass859.78
IUPAC Name2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
SMILESO=c1sc2c(s1)SC(=C1C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C1=C1Sc3ccccc3S1)S2
InChIInChI=1S/C37H16OS12/c38-37-49-35-36(50-37)48-34(47-35)29-27(32-43-21-13-5-6-14-22(21)44-32)25(30-39-17-9-1-2-10-18(17)40-30)26(31-41-19-11-3-4-12-20(19)42-31)28(29)33-45-23-15-7-8-16-24(23)46-33/h1-16H
InChIKeyHFUDYJKLBPTCAI-UHFFFAOYSA-N
XLogP15.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.34
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one?
The IUPAC name of 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one (CID 102098071) is 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one.
What is the SMILES notation for 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one?
The canonical SMILES for 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one is O=c1sc2c(s1)SC(=C1C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C1=C1Sc3ccccc3S1)S2.
What is the InChIKey of 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one?
The InChIKey is HFUDYJKLBPTCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H16OS12/c38-37-49-35-36(50-37)48-34(47-35)29-27(32-43-21-13-5-6-14-22(21)44-32)25(30-39-17-9-1-2-10-18(17)40-30)26(31-41-19-11-3-4-12-20(19)42-31)28(29)33-45-23-15-7-8-16-24(23)46-33/h1-16H.
What are the key properties of 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one?
2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one has a molecular weight of 861.34 g/mol, XLogP of 15.03, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one is sourced from PubChem (CID 102098071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).