6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene

C30H26N2S16 — CID 101239468

IUPAC6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene
SMILESCSC1=C(SC)SC(=C2SC3=C(SCc4cccc(n4)CSC4=C(SCc5cccc(n5)CS3)SC(=C3SC(SC)=C(SC)S3)S4)S2)S1
InChIInChI=1S/C30H26N2S16/c1-33-19-20(34-2)42-27(41-19)29-45-23-24(46-29)38-12-16-8-6-10-18(32-16)14-40-26-25(39-13-17-9-5-7-15(31-17)11-37-23)47-30(48-26)28-43-21(35-3)22(36-4)44-28/h5-10H,11-14H2,1-4H3
InChIKeyLZIGWZBROPTSKV-UHFFFAOYSA-N
MW927.62 g/mol
LogP15.25
Rot. Bonds4

About 6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene

6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene (PubChem CID 101239468) has the molecular formula C30H26N2S16 and a molecular weight of 927.62 g/mol. Its IUPAC name is 6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene.

Molecular Properties

Compound Name6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene
PubChem CID101239468
Molecular FormulaC30H26N2S16
Molecular Weight927.62 g/mol
Exact Mass925.76
IUPAC Name6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene
SMILESCSC1=C(SC)SC(=C2SC3=C(SCc4cccc(n4)CSC4=C(SCc5cccc(n5)CS3)SC(=C3SC(SC)=C(SC)S3)S4)S2)S1
InChIInChI=1S/C30H26N2S16/c1-33-19-20(34-2)42-27(41-19)29-45-23-24(46-29)38-12-16-8-6-10-18(32-16)14-40-26-25(39-13-17-9-5-7-15(31-17)11-37-23)47-30(48-26)28-43-21(35-3)22(36-4)44-28/h5-10H,11-14H2,1-4H3
InChIKeyLZIGWZBROPTSKV-UHFFFAOYSA-N
XLogP15.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.62
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene?
The IUPAC name of 6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene (CID 101239468) is 6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene.
What is the SMILES notation for 6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene?
The canonical SMILES for 6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene is CSC1=C(SC)SC(=C2SC3=C(SCc4cccc(n4)CSC4=C(SCc5cccc(n5)CS3)SC(=C3SC(SC)=C(SC)S3)S4)S2)S1.
What is the InChIKey of 6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene?
The InChIKey is LZIGWZBROPTSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2S16/c1-33-19-20(34-2)42-27(41-19)29-45-23-24(46-29)38-12-16-8-6-10-18(32-16)14-40-26-25(39-13-17-9-5-7-15(31-17)11-37-23)47-30(48-26)28-43-21(35-3)22(36-4)44-28/h5-10H,11-14H2,1-4H3.
What are the key properties of 6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene?
6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene has a molecular weight of 927.62 g/mol, XLogP of 15.25, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,17,19,21,23-octathia-29,30-diazapentacyclo[23.3.1.111,15.04,8.018,22]triaconta-1(29),4(8),11(30),12,14,18(22),25,27-octaene is sourced from PubChem (CID 101239468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).