10-[9,18-bis[bis(methylsulfanyl)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

C108H158N4S8 — CID 176857433

About 10-[9,18-bis[bis(methylsulfanyl)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(methylsulfanyl)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 176857433) has the molecular formula C108H158N4S8 and a molecular weight of 1769.02 g/mol. Its IUPAC name is 10-[9,18-bis[bis(methylsulfanyl)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(methylsulfanyl)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: 176857433
• Molecular Formula: C108H158N4S8
• Molecular Weight: 1769.02 g/mol
• Exact Mass: 1767.03
• IUPAC Name: 10-[9,18-bis[bis(methylsulfanyl)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(SC)SC)-c2sc(C)cc2C5=C(SC)SC)c2nsnc2c1-3
• InChI: InChI=1S/C108H158N4S8/c1-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-107(68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-2)90-76-86-91(75-85(90)97-92(107)71-79(5)99-101(97)111-119-109-99)108(69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-3,70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-4)93-77-87(100-102(98(86)93)112-120-110-100)94-78-89-96(106(115-9)116-10)82-73-83-81(74-84(82)104(89)118-94)95(105(113-7)114-8)88-72-80(6)117-103(83)88/h71-78H,11-70H2,1-10H3
• InChIKey: MJIIBCQIZCXLBK-UHFFFAOYSA-N
• XLogP: 38.97
• TPSA: 51.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 65
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1769.02
LogP ≤ 5	38.97
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(methylsulfanyl)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(methylsulfanyl)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 176857433) is 10-[9,18-bis[bis(methylsulfanyl)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(methylsulfanyl)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(methylsulfanyl)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(SC)SC)-c2sc(C)cc2C5=C(SC)SC)c2nsnc2c1-3.

What is the InChIKey of 10-[9,18-bis[bis(methylsulfanyl)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 MJIIBCQIZCXLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H158N4S8/c1-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-107(68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-2)90-76-86-91(75-85(90)97-92(107)71-79(5)99-101(97)111-119-109-99)108(69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-3,70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-4)93-77-87(100-102(98(86)93)112-120-110-100)94-78-89-96(106(115-9)116-10)82-73-83-81(74-84(82)104(89)118-94)95(105(113-7)114-8)88-72-80(6)117-103(83)88/h71-78H,11-70H2,1-10H3.

What are the key properties of 10-[9,18-bis[bis(methylsulfanyl)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(methylsulfanyl)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 1769.02 g/mol, XLogP of 38.97, 65 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(methylsulfanyl)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 176857433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).