7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol

C148H180O2S8Si6 — CID 161039184

About 7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol

7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol (PubChem CID 161039184) has the molecular formula C148H180O2S8Si6 and a molecular weight of 2416.12 g/mol. Its IUPAC name is 7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol.

Molecular Properties

• Compound Name: 7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol
• PubChem CID: 161039184
• Molecular Formula: C148H180O2S8Si6
• Molecular Weight: 2416.12 g/mol
• Exact Mass: 2413.04
• IUPAC Name: 7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol
• SMILES: CCCCCCc1cc2cc3c(C#C[Si](CC)(CC)CC)c4cc5sc(CCCCCC)cc5cc4c(C#C[Si](CC)(CC)CC)c3cc2s1.CCCCCCc1cc2cc3cc4cc5sc(CCCCCC)cc5cc4cc3cc2s1.CC[Si](C#Cc1c2cc3cc(C)sc3cc2c(C#C[Si](CC)(CC)CC)c2cc3cc(C)sc3cc12)(CC)CC.CC[Si](C#Cc1c2cc3cc(OC)sc3cc2c(C#C[Si](CC)(CC)CC)c2cc3cc(CO)sc3cc12)(CC)CC
• InChI: InChI=1S/C46H62S2Si2.C36H42O2S2Si2.C36H42S2Si2.C30H34S2/c1-9-17-19-21-23-37-29-35-31-41-39(25-27-49(11-3,12-4)13-5)44-34-46-36(30-38(48-46)24-22-20-18-10-2)32-42(44)40(43(41)33-45(35)47-37)26-28-50(14-6,15-7)16-8;1-8-41(9-2,10-3)16-14-28-30-19-25-18-27(24-37)39-34(25)22-32(30)29(15-17-42(11-4,12-5)13-6)31-20-26-21-36(38-7)40-35(26)23-33(28)31;1-9-39(10-2,11-3)17-15-29-31-21-27-19-25(7)38-36(27)24-34(31)30(16-18-40(12-4,13-5)14-6)32-22-28-20-26(8)37-35(28)23-33(29)32;1-3-5-7-9-11-27-17-25-15-21-13-24-20-30-26(18-28(32-30)12-10-8-6-4-2)16-22(24)14-23(21)19-29(25)31-27/h29-34H,9-24H2,1-8H3;18-23,37H,8-13,24H2,1-7H3;19-24H,9-14H2,1-8H3;13-20H,3-12H2,1-2H3
• InChIKey: UAQTZIHQBXLTKT-UHFFFAOYSA-N
• XLogP: 48.69
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2416.12
LogP ≤ 5	48.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol?

The IUPAC name of 7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol (CID 161039184) is 7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol.

What is the SMILES notation for 7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol?

The canonical SMILES for 7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol is CCCCCCc1cc2cc3c(C#C[Si](CC)(CC)CC)c4cc5sc(CCCCCC)cc5cc4c(C#C[Si](CC)(CC)CC)c3cc2s1.CCCCCCc1cc2cc3cc4cc5sc(CCCCCC)cc5cc4cc3cc2s1.CC[Si](C#Cc1c2cc3cc(C)sc3cc2c(C#C[Si](CC)(CC)CC)c2cc3cc(C)sc3cc12)(CC)CC.CC[Si](C#Cc1c2cc3cc(OC)sc3cc2c(C#C[Si](CC)(CC)CC)c2cc3cc(CO)sc3cc12)(CC)CC.

What is the InChIKey of 7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol?

The InChIKey is UAQTZIHQBXLTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62S2Si2.C36H42O2S2Si2.C36H42S2Si2.C30H34S2/c1-9-17-19-21-23-37-29-35-31-41-39(25-27-49(11-3,12-4)13-5)44-34-46-36(30-38(48-46)24-22-20-18-10-2)32-42(44)40(43(41)33-45(35)47-37)26-28-50(14-6,15-7)16-8;1-8-41(9-2,10-3)16-14-28-30-19-25-18-27(24-37)39-34(25)22-32(30)29(15-17-42(11-4,12-5)13-6)31-20-26-21-36(38-7)40-35(26)23-33(28)31;1-9-39(10-2,11-3)17-15-29-31-21-27-19-25(7)38-36(27)24-34(31)30(16-18-40(12-4,13-5)14-6)32-22-28-20-26(8)37-35(28)23-33(29)32;1-3-5-7-9-11-27-17-25-15-21-13-24-20-30-26(18-28(32-30)12-10-8-6-4-2)16-22(24)14-23(21)19-29(25)31-27/h29-34H,9-24H2,1-8H3;18-23,37H,8-13,24H2,1-7H3;19-24H,9-14H2,1-8H3;13-20H,3-12H2,1-2H3.

What are the key properties of 7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol?

7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol has a molecular weight of 2416.12 g/mol, XLogP of 48.69, 40 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7,17-dihexyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene;2-[7,17-dihexyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;2-[7,17-dimethyl-12-(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-triethylsilane;[17-methoxy-2,12-bis(2-triethylsilylethynyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaen-7-yl]methanol is sourced from PubChem (CID 161039184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).