6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene)

C164H140S18 — CID 157452814

About 6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene)

6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene) (PubChem CID 157452814) has the molecular formula C164H140S18 and a molecular weight of 2688.13 g/mol. Its IUPAC name is 6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene).

Molecular Properties

• Compound Name: 6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene)
• PubChem CID: 157452814
• Molecular Formula: C164H140S18
• Molecular Weight: 2688.13 g/mol
• Exact Mass: 2684.59
• IUPAC Name: 6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene)
• SMILES: Cc1cc2c(s1)-c1ccc3c4c(sc3c1C2(C)C)-c1sc(C)cc1C4(C)C.Cc1cc2c(s1)-c1ccc3c4c(sc3c1C2(C)C)-c1sc(C)cc1C4(C)C.Cc1cc2c(s1)-c1ccc3c4c(sc3c1C2(C)C)-c1sc(C)cc1C4(C)C.Cc1cc2c(s1)-c1ccc3c4c(sc3c1C2(C)C)-c1sc(C)cc1C4(C)C.Cc1cc2c(s1)-c1ccc3c4c(sc3c1C2)-c1sc(C)cc1C4.Cc1ccc(C2(c3ccc(C)cc3)c3cc(C)sc3-c3sc4c5c(ccc4c32)-c2sc(C)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C48H38S3.4C24H22S3.C20H14S3/c1-27-7-15-33(16-8-27)47(34-17-9-28(2)10-18-34)39-25-31(5)49-43(39)37-23-24-38-42-46(51-44(38)41(37)47)45-40(26-32(6)50-45)48(42,35-19-11-29(3)12-20-35)36-21-13-30(4)14-22-36;4*1-11-9-15-19(25-11)13-7-8-14-18-22(27-20(14)17(13)23(15,3)4)21-16(24(18,5)6)10-12(2)26-21;1-9-5-11-7-15-13(17(11)21-9)3-4-14-16-8-12-6-10(2)22-18(12)20(16)23-19(14)15/h7-26H,1-6H3;4*7-10H,1-6H3;3-6H,7-8H2,1-2H3
• InChIKey: BSZMUESQMXLKNL-UHFFFAOYSA-N
• XLogP: 53.40
• TPSA: 0.00 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2688.13
LogP ≤ 5	53.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene)?

The IUPAC name of 6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene) (CID 157452814) is 6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene).

What is the SMILES notation for 6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene)?

The canonical SMILES for 6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene) is Cc1cc2c(s1)-c1ccc3c4c(sc3c1C2(C)C)-c1sc(C)cc1C4(C)C.Cc1cc2c(s1)-c1ccc3c4c(sc3c1C2(C)C)-c1sc(C)cc1C4(C)C.Cc1cc2c(s1)-c1ccc3c4c(sc3c1C2(C)C)-c1sc(C)cc1C4(C)C.Cc1cc2c(s1)-c1ccc3c4c(sc3c1C2(C)C)-c1sc(C)cc1C4(C)C.Cc1cc2c(s1)-c1ccc3c4c(sc3c1C2)-c1sc(C)cc1C4.Cc1ccc(C2(c3ccc(C)cc3)c3cc(C)sc3-c3sc4c5c(ccc4c32)-c2sc(C)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene)?

The InChIKey is BSZMUESQMXLKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38S3.4C24H22S3.C20H14S3/c1-27-7-15-33(16-8-27)47(34-17-9-28(2)10-18-34)39-25-31(5)49-43(39)37-23-24-38-42-46(51-44(38)41(37)47)45-40(26-32(6)50-45)48(42,35-19-11-29(3)12-20-35)36-21-13-30(4)14-22-36;4*1-11-9-15-19(25-11)13-7-8-14-18-22(27-20(14)17(13)23(15,3)4)21-16(24(18,5)6)10-12(2)26-21;1-9-5-11-7-15-13(17(11)21-9)3-4-14-16-8-12-6-10(2)22-18(12)20(16)23-19(14)15/h7-26H,1-6H3;4*7-10H,1-6H3;3-6H,7-8H2,1-2H3.

What are the key properties of 6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene)?

6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene) has a molecular weight of 2688.13 g/mol, XLogP of 53.40, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6,17-dimethyl-3,3,14,14-tetrakis(4-methylphenyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;6,17-dimethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;tetrakis(3,3,6,14,14,17-hexamethyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene) is sourced from PubChem (CID 157452814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).