bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene

C36H42N2S12 — CID 101240465

IUPACbis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene
SMILESCCCCSC1=C(SCCCC)SC(=C2Sc3ccc(/N=N/c4ccc5c(c4)SC(=C4SC(SCCCC)=C(SCCCC)S4)S5)cc3S2)S1
InChIInChI=1S/C36H42N2S12/c1-5-9-17-39-29-30(40-18-10-6-2)48-35(47-29)33-43-25-15-13-23(21-27(25)45-33)37-38-24-14-16-26-28(22-24)46-34(44-26)36-49-31(41-19-11-7-3)32(50-36)42-20-12-8-4/h13-16,21-22H,5-12,17-20H2,1-4H3/b38-37+
InChIKeyGDVZDRVTKVBDEN-HEFFKOSUSA-N
MW887.55 g/mol
LogP18.10
Rot. Bonds18

About bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene

bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene (PubChem CID 101240465) has the molecular formula C36H42N2S12 and a molecular weight of 887.55 g/mol. Its IUPAC name is bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene.

Molecular Properties

Compound Namebis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene
PubChem CID101240465
Molecular FormulaC36H42N2S12
Molecular Weight887.55 g/mol
Exact Mass886.00
IUPAC Namebis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene
SMILESCCCCSC1=C(SCCCC)SC(=C2Sc3ccc(/N=N/c4ccc5c(c4)SC(=C4SC(SCCCC)=C(SCCCC)S4)S5)cc3S2)S1
InChIInChI=1S/C36H42N2S12/c1-5-9-17-39-29-30(40-18-10-6-2)48-35(47-29)33-43-25-15-13-23(21-27(25)45-33)37-38-24-14-16-26-28(22-24)46-34(44-26)36-49-31(41-19-11-7-3)32(50-36)42-20-12-8-4/h13-16,21-22H,5-12,17-20H2,1-4H3/b38-37+
InChIKeyGDVZDRVTKVBDEN-HEFFKOSUSA-N
XLogP18.10
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.55
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
CID 102256588
2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-5-[4-[2-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]buta-1,3-diynyl]-1,3-benzodithiole
CID 102272090
2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole
CID 71441128
2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
(2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
CID 11125053
2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole
CID 11767241
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
2-[5-[4,5-bis(ethylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-5-fluoro-1,3-benzodithiole
CID 102047359
9-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-6,8,10,12-tetrathiaheptacyclo[15.6.6.02,16.04,14.07,11.018,23.024,29]nonacosa-2(16),3,7(11),14,18,20,22,24,26,28-decaene
CID 102472030
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
CID 101155521

Frequently Asked Questions

What is the IUPAC name of bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene?
The IUPAC name of bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene (CID 101240465) is bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene.
What is the SMILES notation for bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene?
The canonical SMILES for bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene is CCCCSC1=C(SCCCC)SC(=C2Sc3ccc(/N=N/c4ccc5c(c4)SC(=C4SC(SCCCC)=C(SCCCC)S4)S5)cc3S2)S1.
What is the InChIKey of bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene?
The InChIKey is GDVZDRVTKVBDEN-HEFFKOSUSA-N. The full InChI is InChI=1S/C36H42N2S12/c1-5-9-17-39-29-30(40-18-10-6-2)48-35(47-29)33-43-25-15-13-23(21-27(25)45-33)37-38-24-14-16-26-28(22-24)46-34(44-26)36-49-31(41-19-11-7-3)32(50-36)42-20-12-8-4/h13-16,21-22H,5-12,17-20H2,1-4H3/b38-37+.
What are the key properties of bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene?
bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene has a molecular weight of 887.55 g/mol, XLogP of 18.10, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene is sourced from PubChem (CID 101240465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).