ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane]

C121H157N15S — CID 162283652

About ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane]

ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane] (PubChem CID 162283652) has the molecular formula C121H157N15S and a molecular weight of 1853.76 g/mol. Its IUPAC name is ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane].

Molecular Properties

• Compound Name: ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane]
• PubChem CID: 162283652
• Molecular Formula: C121H157N15S
• Molecular Weight: 1853.76 g/mol
• Exact Mass: 1852.25
• IUPAC Name: ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane]
• SMILES: CC.CC.CC1c2c(c3c(ccn3C)n2C)C2(C)N1c1ccccc1C(C)(C)C2(C)C.CC1c2nc3sccn3c2C2(C)N1c1ccccc1C(C)(C)C2(C)C.Cc1ccccc1N1C(C)c2c(c3c(ccn3C)n2C)C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1C(C)c2c(c3c(ccn3C)n2C)C12CCCC2.Cc1ccccc1N1C(C)c2c(c3c(ccn3C)n2C)C12CCCCC2
• InChI: InChI=1S/C27H33N3.C24H31N3.C23H29N3.C22H27N3.C21H25N3S.2C2H6/c1-16-7-5-6-8-22(16)30-17(2)25-24(26-23(29(25)4)9-10-28(26)3)27(30)20-12-18-11-19(14-20)15-21(27)13-18;1-15-20-19(21-18(26(20)8)13-14-25(21)7)24(6)23(4,5)22(2,3)16-11-9-10-12-17(16)27(15)24;1-16-10-6-7-11-18(16)26-17(2)21-20(23(26)13-8-5-9-14-23)22-19(25(21)4)12-15-24(22)3;1-15-9-5-6-10-17(15)25-16(2)20-19(22(25)12-7-8-13-22)21-18(24(20)4)11-14-23(21)3;1-13-16-17(23-11-12-25-18(23)22-16)21(6)20(4,5)19(2,3)14-9-7-8-10-15(14)24(13)21;2*1-2/h5-10,17-21H,11-15H2,1-4H3;9-15H,1-8H3;6-7,10-12,15,17H,5,8-9,13-14H2,1-4H3;5-6,9-11,14,16H,7-8,12-13H2,1-4H3;7-13H,1-6H3;2*1-2H3
• InChIKey: XJFFZQMZAASENY-UHFFFAOYSA-N
• XLogP: 29.99
• TPSA: 72.94 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.76
LogP ≤ 5	29.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane]?

The IUPAC name of ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane] (CID 162283652) is ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane].

What is the SMILES notation for ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane]?

The canonical SMILES for ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane] is CC.CC.CC1c2c(c3c(ccn3C)n2C)C2(C)N1c1ccccc1C(C)(C)C2(C)C.CC1c2nc3sccn3c2C2(C)N1c1ccccc1C(C)(C)C2(C)C.Cc1ccccc1N1C(C)c2c(c3c(ccn3C)n2C)C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1C(C)c2c(c3c(ccn3C)n2C)C12CCCC2.Cc1ccccc1N1C(C)c2c(c3c(ccn3C)n2C)C12CCCCC2.

What is the InChIKey of ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane]?

The InChIKey is XJFFZQMZAASENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3.C24H31N3.C23H29N3.C22H27N3.C21H25N3S.2C2H6/c1-16-7-5-6-8-22(16)30-17(2)25-24(26-23(29(25)4)9-10-28(26)3)27(30)20-12-18-11-19(14-20)15-21(27)13-18;1-15-20-19(21-18(26(20)8)13-14-25(21)7)24(6)23(4,5)22(2,3)16-11-9-10-12-17(16)27(15)24;1-16-10-6-7-11-18(16)26-17(2)21-20(23(26)13-8-5-9-14-23)22-19(25(21)4)12-15-24(22)3;1-15-9-5-6-10-17(15)25-16(2)20-19(22(25)12-7-8-13-22)21-18(24(20)4)11-14-23(21)3;1-13-16-17(23-11-12-25-18(23)22-16)21(6)20(4,5)19(2,3)14-9-7-8-10-15(14)24(13)21;2*1-2/h5-10,17-21H,11-15H2,1-4H3;9-15H,1-8H3;6-7,10-12,15,17H,5,8-9,13-14H2,1-4H3;5-6,9-11,14,16H,7-8,12-13H2,1-4H3;7-13H,1-6H3;2*1-2H3.

What are the key properties of ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane]?

ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane] has a molecular weight of 1853.76 g/mol, XLogP of 29.99, 3 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1,10,18,18,19,19-hexamethyl-6-thia-3,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),4,7,12,14,16-hexaene;1,4,8,10,18,18,19,19-octamethyl-4,8,11-triazapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),5,12,14,16-hexaene;3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,2'-adamantane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane];3,7,9-trimethyl-10-(2-methylphenyl)spiro[3,7,10-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclopentane] is sourced from PubChem (CID 162283652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).