10-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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

C128H198N4S8 — CID 176857839

About 10-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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 176857839) has the molecular formula C128H198N4S8 and a molecular weight of 2049.56 g/mol. Its IUPAC name is 10-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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: 176857839
• Molecular Formula: C128H198N4S8
• Molecular Weight: 2049.56 g/mol
• Exact Mass: 2047.34
• IUPAC Name: 10-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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: CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(-c2cc4c(s2)-c2cc5c(cc2C4=C(SCCCCCC)SCCCCCC)-c2sc(C)cc2C5=C(SCCCCCC)SCCCCCC)c2nsnc2c1-3
• InChI: InChI=1S/C128H198N4S8/c1-11-19-27-35-39-43-47-51-55-59-63-67-71-75-83-127(84-76-72-68-64-60-56-52-48-44-40-36-28-20-12-2)110-96-106-111(95-105(110)117-112(127)91-99(9)119-121(117)131-139-129-119)128(85-77-73-69-65-61-57-53-49-45-41-37-29-21-13-3,86-78-74-70-66-62-58-54-50-46-42-38-30-22-14-4)113-97-107(120-122(118(106)113)132-140-130-120)114-98-109-116(126(135-89-81-33-25-17-7)136-90-82-34-26-18-8)102-93-103-101(94-104(102)124(109)138-114)115(108-92-100(10)137-123(103)108)125(133-87-79-31-23-15-5)134-88-80-32-24-16-6/h91-98H,11-90H2,1-10H3
• InChIKey: SJLMEXJFIDSIGY-UHFFFAOYSA-N
• XLogP: 46.77
• TPSA: 51.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 85
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.56
LogP ≤ 5	46.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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 176857839) is 10-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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 CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(-c2cc4c(s2)-c2cc5c(cc2C4=C(SCCCCCC)SCCCCCC)-c2sc(C)cc2C5=C(SCCCCCC)SCCCCCC)c2nsnc2c1-3.

What is the InChIKey of 10-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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 SJLMEXJFIDSIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H198N4S8/c1-11-19-27-35-39-43-47-51-55-59-63-67-71-75-83-127(84-76-72-68-64-60-56-52-48-44-40-36-28-20-12-2)110-96-106-111(95-105(110)117-112(127)91-99(9)119-121(117)131-139-129-119)128(85-77-73-69-65-61-57-53-49-45-41-37-29-21-13-3,86-78-74-70-66-62-58-54-50-46-42-38-30-22-14-4)113-97-107(120-122(118(106)113)132-140-130-120)114-98-109-116(126(135-89-81-33-25-17-7)136-90-82-34-26-18-8)102-93-103-101(94-104(102)124(109)138-114)115(108-92-100(10)137-123(103)108)125(133-87-79-31-23-15-5)134-88-80-32-24-16-6/h91-98H,11-90H2,1-10H3.

What are the key properties of 10-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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 2049.56 g/mol, XLogP of 46.77, 85 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[9,18-bis[bis(hexylsulfanyl)methylidene]-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-13,13,26,26-tetrahexadecyl-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 176857839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).