2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione

C35H18S8 — CID 164987306

About 2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione

2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione (PubChem CID 164987306) has the molecular formula C35H18S8 and a molecular weight of 695.07 g/mol. Its IUPAC name is 2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione.

Molecular Properties

• Compound Name: 2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione
• PubChem CID: 164987306
• Molecular Formula: C35H18S8
• Molecular Weight: 695.07 g/mol
• Exact Mass: 693.92
• IUPAC Name: 2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione
• SMILES: CC1(C)C(C=C2C(=S)c3ccccc3C2=S)=Cc2sc3c(sc4c5sc(C=C6C(=S)c7ccccc7C6=S)cc5sc34)c21
• InChI: InChI=1S/C35H18S8/c1-35(2)15(11-21-26(36)17-7-3-4-8-18(17)27(21)37)12-23-25(35)31-33(41-23)34-32(43-31)30-24(42-34)14-16(40-30)13-22-28(38)19-9-5-6-10-20(19)29(22)39/h3-14H,1-2H3
• InChIKey: ULUWINDEMBRCEX-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 0.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.07
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione?

The IUPAC name of 2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione (CID 164987306) is 2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione.

What is the SMILES notation for 2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione?

The canonical SMILES for 2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione is CC1(C)C(C=C2C(=S)c3ccccc3C2=S)=Cc2sc3c(sc4c5sc(C=C6C(=S)c7ccccc7C6=S)cc5sc34)c21.

What is the InChIKey of 2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione?

The InChIKey is ULUWINDEMBRCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18S8/c1-35(2)15(11-21-26(36)17-7-3-4-8-18(17)27(21)37)12-23-25(35)31-33(41-23)34-32(43-31)30-24(42-34)14-16(40-30)13-22-28(38)19-9-5-6-10-20(19)29(22)39/h3-14H,1-2H3.

What are the key properties of 2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione?

2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione has a molecular weight of 695.07 g/mol, XLogP of 11.68, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione is sourced from PubChem (CID 164987306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).