10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene

C84H122N4S6 — CID 176857039

About 10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene

10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene (PubChem CID 176857039) has the molecular formula C84H122N4S6 and a molecular weight of 1380.33 g/mol. Its IUPAC name is 10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene.

Molecular Properties

• Compound Name: 10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
• PubChem CID: 176857039
• Molecular Formula: C84H122N4S6
• Molecular Weight: 1380.33 g/mol
• Exact Mass: 1378.80
• IUPAC Name: 10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
• SMILES: CCCCCCCCCCC1(CCCCCCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCCCCCC)(CCCCCCCCCC)c1cc(-c2cc4c(s2)-c2sc(C)cc2C4=C(SCCCCCC)SCCCCCC)c2nsnc2c1-3
• InChI: InChI=1S/C84H122N4S6/c1-9-15-21-27-31-35-39-43-49-83(50-44-40-36-32-28-22-16-10-2)68-58-64-69(57-63(68)74-70(83)55-61(7)76-78(74)87-93-85-76)84(51-45-41-37-33-29-23-17-11-3,52-46-42-38-34-30-24-18-12-4)71-59-65(77-79(75(64)71)88-94-86-77)72-60-67-73(66-56-62(8)91-80(66)81(67)92-72)82(89-53-47-25-19-13-5)90-54-48-26-20-14-6/h55-60H,9-54H2,1-8H3
• InChIKey: UBGKKJFKWYDYMP-UHFFFAOYSA-N
• XLogP: 30.08
• TPSA: 51.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 49
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1380.33
LogP ≤ 5	30.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

The IUPAC name of 10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene (CID 176857039) is 10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene.

What is the SMILES notation for 10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

The canonical SMILES for 10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene is CCCCCCCCCCC1(CCCCCCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCCCCCC)(CCCCCCCCCC)c1cc(-c2cc4c(s2)-c2sc(C)cc2C4=C(SCCCCCC)SCCCCCC)c2nsnc2c1-3.

What is the InChIKey of 10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

The InChIKey is UBGKKJFKWYDYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H122N4S6/c1-9-15-21-27-31-35-39-43-49-83(50-44-40-36-32-28-22-16-10-2)68-58-64-69(57-63(68)74-70(83)55-61(7)76-78(74)87-93-85-76)84(51-45-41-37-33-29-23-17-11-3,52-46-42-38-34-30-24-18-12-4)71-59-65(77-79(75(64)71)88-94-86-77)72-60-67-73(66-56-62(8)91-80(66)81(67)92-72)82(89-53-47-25-19-13-5)90-54-48-26-20-14-6/h55-60H,9-54H2,1-8H3.

What are the key properties of 10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene?

10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene has a molecular weight of 1380.33 g/mol, XLogP of 30.08, 49 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[7-[bis(hexylsulfanyl)methylidene]-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-13,13,26,26-tetrakis-decyl-23-methyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene is sourced from PubChem (CID 176857039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).