6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene

C36H32S16 — CID 129136685

IUPAC6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene
SMILESCSC1=C(SC)SC(=CC=C2SC3=C(SCc4ccc(cc4)CSC4=C(SCc5ccc(cc5)CS3)SC(=CC=C3SC(SC)=C(SC)S3)S4)S2)S1
InChIInChI=1S/C36H32S16/c1-37-29-30(38-2)46-25(45-29)13-15-27-49-33-34(50-27)42-18-22-7-11-24(12-8-22)20-44-36-35(43-19-23-9-5-21(6-10-23)17-41-33)51-28(52-36)16-14-26-47-31(39-3)32(40-4)48-26/h5-16H,17-20H2,1-4H3/b27-15-,28-16+
InChIKeyGKZLCRCKKRSMHO-XFPKHNAPSA-N
MW977.72 g/mol
LogP17.58
Rot. Bonds6

About 6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene

6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene (PubChem CID 129136685) has the molecular formula C36H32S16 and a molecular weight of 977.72 g/mol. Its IUPAC name is 6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene.

Molecular Properties

Compound Name6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene
PubChem CID129136685
Molecular FormulaC36H32S16
Molecular Weight977.72 g/mol
Exact Mass975.80
IUPAC Name6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene
SMILESCSC1=C(SC)SC(=CC=C2SC3=C(SCc4ccc(cc4)CSC4=C(SCc5ccc(cc5)CS3)SC(=CC=C3SC(SC)=C(SC)S3)S4)S2)S1
InChIInChI=1S/C36H32S16/c1-37-29-30(38-2)46-25(45-29)13-15-27-49-33-34(50-27)42-18-22-7-11-24(12-8-22)20-44-36-35(43-19-23-9-5-21(6-10-23)17-41-33)51-28(52-36)16-14-26-47-31(39-3)32(40-4)48-26/h5-16H,17-20H2,1-4H3/b27-15-,28-16+
InChIKeyGKZLCRCKKRSMHO-XFPKHNAPSA-N
XLogP17.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.72
LogP ≤ 517.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene?
The IUPAC name of 6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene (CID 129136685) is 6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene.
What is the SMILES notation for 6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene?
The canonical SMILES for 6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene is CSC1=C(SC)SC(=CC=C2SC3=C(SCc4ccc(cc4)CSC4=C(SCc5ccc(cc5)CS3)SC(=CC=C3SC(SC)=C(SC)S3)S4)S2)S1.
What is the InChIKey of 6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene?
The InChIKey is GKZLCRCKKRSMHO-XFPKHNAPSA-N. The full InChI is InChI=1S/C36H32S16/c1-37-29-30(38-2)46-25(45-29)13-15-27-49-33-34(50-27)42-18-22-7-11-24(12-8-22)20-44-36-35(43-19-23-9-5-21(6-10-23)17-41-33)51-28(52-36)16-14-26-47-31(39-3)32(40-4)48-26/h5-16H,17-20H2,1-4H3/b27-15-,28-16+.
What are the key properties of 6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene?
6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene has a molecular weight of 977.72 g/mol, XLogP of 17.58, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-bis[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-3,5,7,9,16,18,20,22-octathiapentacyclo[22.2.2.211,14.04,8.017,21]triaconta-1(27),4(8),11,13,17(21),24(28),25,29-octaene is sourced from PubChem (CID 129136685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).