5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole

C26H18S16 — CID 102302628

IUPAC5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
SMILESCSC1=C(SC)SC(=C2SC3=C(SC(=Cc4ccc(C=C5SC6=C(S5)SC(=C5SC(SC)=C(SC)S5)S6)cc4)S3)S2)S1
InChIInChI=1S/C26H18S16/c1-27-15-16(28-2)36-23(35-15)25-39-19-20(40-25)32-13(31-19)9-11-5-7-12(8-6-11)10-14-33-21-22(34-14)42-26(41-21)24-37-17(29-3)18(30-4)38-24/h5-10H,1-4H3
InChIKeySXYXXDDNLZJSTL-UHFFFAOYSA-N
MW843.50 g/mol
LogP15.38
Rot. Bonds6

About 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole

5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole (PubChem CID 102302628) has the molecular formula C26H18S16 and a molecular weight of 843.50 g/mol. Its IUPAC name is 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole.

Molecular Properties

Compound Name5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
PubChem CID102302628
Molecular FormulaC26H18S16
Molecular Weight843.50 g/mol
Exact Mass841.69
IUPAC Name5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
SMILESCSC1=C(SC)SC(=C2SC3=C(SC(=Cc4ccc(C=C5SC6=C(S5)SC(=C5SC(SC)=C(SC)S5)S6)cc4)S3)S2)S1
InChIInChI=1S/C26H18S16/c1-27-15-16(28-2)36-23(35-15)25-39-19-20(40-25)32-13(31-19)9-11-5-7-12(8-6-11)10-14-33-21-22(34-14)42-26(41-21)24-37-17(29-3)18(30-4)38-24/h5-10H,1-4H3
InChIKeySXYXXDDNLZJSTL-UHFFFAOYSA-N
XLogP15.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.50
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?
The IUPAC name of 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole (CID 102302628) is 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole.
What is the SMILES notation for 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?
The canonical SMILES for 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole is CSC1=C(SC)SC(=C2SC3=C(SC(=Cc4ccc(C=C5SC6=C(S5)SC(=C5SC(SC)=C(SC)S5)S6)cc4)S3)S2)S1.
What is the InChIKey of 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?
The InChIKey is SXYXXDDNLZJSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18S16/c1-27-15-16(28-2)36-23(35-15)25-39-19-20(40-25)32-13(31-19)9-11-5-7-12(8-6-11)10-14-33-21-22(34-14)42-26(41-21)24-37-17(29-3)18(30-4)38-24/h5-10H,1-4H3.
What are the key properties of 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole?
5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole has a molecular weight of 843.50 g/mol, XLogP of 15.38, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[[4-[[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]phenyl]methylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole is sourced from PubChem (CID 102302628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).