2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole

C76H38S18 — CID 132511239

IUPAC2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole
SMILESc1csc(C(=C2C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C2=C2Sc3ccccc3S2)C(=C2C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C2=C2Sc3ccccc3S2)c2cccs2)c1
InChIInChI=1S/C76H38S18/c1-2-20-40-39(19-1)79-69(80-40)61-59(62(70-81-41-21-3-4-22-42(41)82-70)66(74-89-49-29-11-12-30-50(49)90-74)65(61)73-87-47-27-9-10-28-48(47)88-73)57(55-35-17-37-77-55)58(56-36-18-38-78-56)60-63(71-83-43-23-5-6-24-44(43)84-71)67(75-91-51-31-13-14-32-52(51)92-75)68(76-93-53-33-15-16-34-54(53)94-76)64(60)72-85-45-25-7-8-26-46(45)86-72/h1-38H
InChIKeyJNJKNLBQOABMMG-UHFFFAOYSA-N
MW1528.35 g/mol
LogP28.92
Rot. Bonds3

About 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole

2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole (PubChem CID 132511239) has the molecular formula C76H38S18 and a molecular weight of 1528.35 g/mol. Its IUPAC name is 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole
PubChem CID132511239
Molecular FormulaC76H38S18
Molecular Weight1528.35 g/mol
Exact Mass1525.79
IUPAC Name2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole
SMILESc1csc(C(=C2C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C2=C2Sc3ccccc3S2)C(=C2C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C2=C2Sc3ccccc3S2)c2cccs2)c1
InChIInChI=1S/C76H38S18/c1-2-20-40-39(19-1)79-69(80-40)61-59(62(70-81-41-21-3-4-22-42(41)82-70)66(74-89-49-29-11-12-30-50(49)90-74)65(61)73-87-47-27-9-10-28-48(47)88-73)57(55-35-17-37-77-55)58(56-36-18-38-78-56)60-63(71-83-43-23-5-6-24-44(43)84-71)67(75-91-51-31-13-14-32-52(51)92-75)68(76-93-53-33-15-16-34-54(53)94-76)64(60)72-85-45-25-7-8-26-46(45)86-72/h1-38H
InChIKeyJNJKNLBQOABMMG-UHFFFAOYSA-N
XLogP28.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.35
LogP ≤ 528.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole?
The IUPAC name of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole (CID 132511239) is 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole is c1csc(C(=C2C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C2=C2Sc3ccccc3S2)C(=C2C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C2=C2Sc3ccccc3S2)c2cccs2)c1.
What is the InChIKey of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole?
The InChIKey is JNJKNLBQOABMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H38S18/c1-2-20-40-39(19-1)79-69(80-40)61-59(62(70-81-41-21-3-4-22-42(41)82-70)66(74-89-49-29-11-12-30-50(49)90-74)65(61)73-87-47-27-9-10-28-48(47)88-73)57(55-35-17-37-77-55)58(56-36-18-38-78-56)60-63(71-83-43-23-5-6-24-44(43)84-71)67(75-91-51-31-13-14-32-52(51)92-75)68(76-93-53-33-15-16-34-54(53)94-76)64(60)72-85-45-25-7-8-26-46(45)86-72/h1-38H.
What are the key properties of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole?
2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole has a molecular weight of 1528.35 g/mol, XLogP of 28.92, 3 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,2-dithiophen-2-ylethylidene]cyclopentylidene]-1,3-benzodithiole is sourced from PubChem (CID 132511239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).