6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne

C48H54S18 — CID 101172055

IUPAC6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne
SMILESCCCCSC1=C(SCCCC)SC(=c2sc3c#cc4sc(=C5SC(SCCCC)=C(SCCCC)S5)sc4c#cc4sc(=C5SC(SCCCC)=C(SCCCC)S5)sc4c#cc3s2)S1
InChIInChI=1S/C48H54S18/c1-7-13-25-49-37-38(50-26-14-8-2)62-46(61-37)43-55-31-19-21-33-35(59-44(57-33)47-63-39(51-27-15-9-3)40(64-47)52-28-16-10-4)23-24-36-34(22-20-32(31)56-43)58-45(60-36)48-65-41(53-29-17-11-5)42(66-48)54-30-18-12-6/h7-18,25-30H2,1-6H3
InChIKeyFSLVDZMBHYPMFK-UHFFFAOYSA-N
MW1208.17 g/mol
LogP21.06
Rot. Bonds24

About 6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne

6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne (PubChem CID 101172055) has the molecular formula C48H54S18 and a molecular weight of 1208.17 g/mol. Its IUPAC name is 6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne.

Molecular Properties

Compound Name6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne
PubChem CID101172055
Molecular FormulaC48H54S18
Molecular Weight1208.17 g/mol
Exact Mass1205.92
IUPAC Name6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne
SMILESCCCCSC1=C(SCCCC)SC(=c2sc3c#cc4sc(=C5SC(SCCCC)=C(SCCCC)S5)sc4c#cc4sc(=C5SC(SCCCC)=C(SCCCC)S5)sc4c#cc3s2)S1
InChIInChI=1S/C48H54S18/c1-7-13-25-49-37-38(50-26-14-8-2)62-46(61-37)43-55-31-19-21-33-35(59-44(57-33)47-63-39(51-27-15-9-3)40(64-47)52-28-16-10-4)23-24-36-34(22-20-32(31)56-43)58-45(60-36)48-65-41(53-29-17-11-5)42(66-48)54-30-18-12-6/h7-18,25-30H2,1-6H3
InChIKeyFSLVDZMBHYPMFK-UHFFFAOYSA-N
XLogP21.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.17
LogP ≤ 521.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne with MolForge

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Related Compounds

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
2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
CID 102256588
(2E)-4-butylsulfanyl-2-(4-butylsulfanyl-5-iodo-1,3-dithiol-2-ylidene)-5-iodo-1,3-dithiole
CID 11125053
2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-one
CID 101155521
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole
CID 139195535
2-[4,5-bis(bromomethyl)-1,3-dithiol-2-ylidene]-4,5-bis(pentylsulfanyl)-1,3-dithiole
CID 15437517
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
bis[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-benzodithiol-5-yl]diazene
CID 101240465
11,24-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2,7,15,20-tetrakis(4-methylphenyl)-10,12,23,25,28,30-hexathia-27,29-diazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),9(13),14,16,18,20,22(26)-undecaene
CID 102584848

Frequently Asked Questions

What is the IUPAC name of 6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne?
The IUPAC name of 6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne (CID 101172055) is 6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne.
What is the SMILES notation for 6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne?
The canonical SMILES for 6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne is CCCCSC1=C(SCCCC)SC(=c2sc3c#cc4sc(=C5SC(SCCCC)=C(SCCCC)S5)sc4c#cc4sc(=C5SC(SCCCC)=C(SCCCC)S5)sc4c#cc3s2)S1.
What is the InChIKey of 6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne?
The InChIKey is FSLVDZMBHYPMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54S18/c1-7-13-25-49-37-38(50-26-14-8-2)62-46(61-37)43-55-31-19-21-33-35(59-44(57-33)47-63-39(51-27-15-9-3)40(64-47)52-28-16-10-4)23-24-36-34(22-20-32(31)56-43)58-45(60-36)48-65-41(53-29-17-11-5)42(66-48)54-30-18-12-6/h7-18,25-30H2,1-6H3.
What are the key properties of 6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne?
6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne has a molecular weight of 1208.17 g/mol, XLogP of 21.06, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,20-tris[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyne is sourced from PubChem (CID 101172055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).