2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole

C32H16S8 — CID 86162098

IUPAC2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole
SMILESc1ccc2c(c1)SC(=C1C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C1=C1Sc3ccccc3S1)S2
InChIInChI=1S/C32H16S8/c1-2-10-18-17(9-1)33-29(34-18)25-26(30-35-19-11-3-4-12-20(19)36-30)28(32-39-23-15-7-8-16-24(23)40-32)27(25)31-37-21-13-5-6-14-22(21)38-31/h1-16H
InChIKeyZACCPNIUBPDJFB-UHFFFAOYSA-N
MW657.02 g/mol
LogP12.44
Rot. Bonds

About 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole

2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole (PubChem CID 86162098) has the molecular formula C32H16S8 and a molecular weight of 657.02 g/mol. Its IUPAC name is 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole
PubChem CID86162098
Molecular FormulaC32H16S8
Molecular Weight657.02 g/mol
Exact Mass655.90
IUPAC Name2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole
SMILESc1ccc2c(c1)SC(=C1C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C1=C1Sc3ccccc3S1)S2
InChIInChI=1S/C32H16S8/c1-2-10-18-17(9-1)33-29(34-18)25-26(30-35-19-11-3-4-12-20(19)36-30)28(32-39-23-15-7-8-16-24(23)40-32)27(25)31-37-21-13-5-6-14-22(21)38-31/h1-16H
InChIKeyZACCPNIUBPDJFB-UHFFFAOYSA-N
XLogP12.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.02
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole?
The IUPAC name of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole (CID 86162098) is 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole is c1ccc2c(c1)SC(=C1C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C1=C1Sc3ccccc3S1)S2.
What is the InChIKey of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole?
The InChIKey is ZACCPNIUBPDJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16S8/c1-2-10-18-17(9-1)33-29(34-18)25-26(30-35-19-11-3-4-12-20(19)36-30)28(32-39-23-15-7-8-16-24(23)40-32)27(25)31-37-21-13-5-6-14-22(21)38-31/h1-16H.
What are the key properties of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole?
2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole has a molecular weight of 657.02 g/mol, XLogP of 12.44, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)cyclobutylidene]-1,3-benzodithiole is sourced from PubChem (CID 86162098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).