7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene

C38H20S36 — CID 129136610

IUPAC7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SCSC5=C(SCS4)SC(=C4SC6=C(S4)SC(=C4SC7=C(SCSC8=C(SCS7)SC(=C7SC9=C(SC(=C%10SC(SC)=C(SC)S%10)S9)S7)S8)S4)S6)S5)S2)S3)S1
InChIInChI=1S/C38H20S36/c1-39-9-10(40-2)52-21(51-9)27-63-33-34(64-27)68-29(67-33)23-55-13-14(56-23)44-6-48-18-17(47-5-43-13)59-25(60-18)31-71-37-38(72-31)74-32(73-37)26-61-19-20(62-26)50-8-46-16-15(45-7-49-19)57-24(58-16)30-69-35-36(70-30)66-28(65-35)22-53-11(41-3)12(42-4)54-22/h5-8H2,1-4H3
InChIKeyGKDPASWNXTWZLD-UHFFFAOYSA-N
MW1630.99 g/mol
LogP28.82
Rot. Bonds4

About 7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene

7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene (PubChem CID 129136610) has the molecular formula C38H20S36 and a molecular weight of 1630.99 g/mol. Its IUPAC name is 7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene.

Molecular Properties

Compound Name7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene
PubChem CID129136610
Molecular FormulaC38H20S36
Molecular Weight1630.99 g/mol
Exact Mass1627.15
IUPAC Name7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene
SMILESCSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SCSC5=C(SCS4)SC(=C4SC6=C(S4)SC(=C4SC7=C(SCSC8=C(SCS7)SC(=C7SC9=C(SC(=C%10SC(SC)=C(SC)S%10)S9)S7)S8)S4)S6)S5)S2)S3)S1
InChIInChI=1S/C38H20S36/c1-39-9-10(40-2)52-21(51-9)27-63-33-34(64-27)68-29(67-33)23-55-13-14(56-23)44-6-48-18-17(47-5-43-13)59-25(60-18)31-71-37-38(72-31)74-32(73-37)26-61-19-20(62-26)50-8-46-16-15(45-7-49-19)57-24(58-16)30-69-35-36(70-30)66-28(65-35)22-53-11(41-3)12(42-4)54-22/h5-8H2,1-4H3
InChIKeyGKDPASWNXTWZLD-UHFFFAOYSA-N
XLogP28.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.99
LogP ≤ 528.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze 7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene?
The IUPAC name of 7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene (CID 129136610) is 7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene.
What is the SMILES notation for 7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene?
The canonical SMILES for 7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene is CSC1=C(SC)SC(=C2SC3=C(S2)SC(=C2SC4=C(SCSC5=C(SCS4)SC(=C4SC6=C(S4)SC(=C4SC7=C(SCSC8=C(SCS7)SC(=C7SC9=C(SC(=C%10SC(SC)=C(SC)S%10)S9)S7)S8)S4)S6)S5)S2)S3)S1.
What is the InChIKey of 7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene?
The InChIKey is GKDPASWNXTWZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20S36/c1-39-9-10(40-2)52-21(51-9)27-63-33-34(64-27)68-29(67-33)23-55-13-14(56-23)44-6-48-18-17(47-5-43-13)59-25(60-18)31-71-37-38(72-31)74-32(73-37)26-61-19-20(62-26)50-8-46-16-15(45-7-49-19)57-24(58-16)30-69-35-36(70-30)66-28(65-35)22-53-11(41-3)12(42-4)54-22/h5-8H2,1-4H3.
What are the key properties of 7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene?
7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene has a molecular weight of 1630.99 g/mol, XLogP of 28.82, 4 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-15-[5-[15-[5-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-dien-7-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2,4,6,8,10,12,14,16-octathiatricyclo[11.3.0.05,9]hexadeca-1(13),5(9)-diene is sourced from PubChem (CID 129136610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).