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

C38H22S12 — CID 102529758

IUPAC2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclopentylidene]-1,3-benzodithiole
SMILESCSC1=C(SC)SC(=C2C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C2=C2Sc3ccccc3S2)S1
InChIInChI=1S/C38H22S12/c1-39-37-38(40-2)50-36(49-37)31-29(34-45-23-15-7-8-16-24(23)46-34)27(32-41-19-11-3-4-12-20(19)42-32)28(33-43-21-13-5-6-14-22(21)44-33)30(31)35-47-25-17-9-10-18-26(25)48-35/h3-18H,1-2H3
InChIKeyNOBIEGLENQRAKF-UHFFFAOYSA-N
MW863.40 g/mol
LogP15.98
Rot. Bonds2

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

2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclopentylidene]-1,3-benzodithiole (PubChem CID 102529758) has the molecular formula C38H22S12 and a molecular weight of 863.40 g/mol. Its IUPAC name is 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[4,5-bis(methylsulfanyl)-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-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclopentylidene]-1,3-benzodithiole
PubChem CID102529758
Molecular FormulaC38H22S12
Molecular Weight863.40 g/mol
Exact Mass861.84
IUPAC Name2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclopentylidene]-1,3-benzodithiole
SMILESCSC1=C(SC)SC(=C2C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C(=C3Sc4ccccc4S3)C2=C2Sc3ccccc3S2)S1
InChIInChI=1S/C38H22S12/c1-39-37-38(40-2)50-36(49-37)31-29(34-45-23-15-7-8-16-24(23)46-34)27(32-41-19-11-3-4-12-20(19)42-32)28(33-43-21-13-5-6-14-22(21)44-33)30(31)35-47-25-17-9-10-18-26(25)48-35/h3-18H,1-2H3
InChIKeyNOBIEGLENQRAKF-UHFFFAOYSA-N
XLogP15.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.40
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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-bis(methylsulfanyl)-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-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclopentylidene]-1,3-benzodithiole (CID 102529758) is 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[4,5-bis(methylsulfanyl)-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-bis(methylsulfanyl)-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-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclopentylidene]-1,3-benzodithiole is CSC1=C(SC)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-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclopentylidene]-1,3-benzodithiole?
The InChIKey is NOBIEGLENQRAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S12/c1-39-37-38(40-2)50-36(49-37)31-29(34-45-23-15-7-8-16-24(23)46-34)27(32-41-19-11-3-4-12-20(19)42-32)28(33-43-21-13-5-6-14-22(21)44-33)30(31)35-47-25-17-9-10-18-26(25)48-35/h3-18H,1-2H3.
What are the key properties of 2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclopentylidene]-1,3-benzodithiole?
2-[2,3,4-tris(1,3-benzodithiol-2-ylidene)-5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclopentylidene]-1,3-benzodithiole has a molecular weight of 863.40 g/mol, XLogP of 15.98, 2 rotatable bonds, 0 hydrogen bond donors, and 12 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-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclopentylidene]-1,3-benzodithiole is sourced from PubChem (CID 102529758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).