ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane]

C122H160N10OS4 — CID 158517377

About ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane]

ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane] (PubChem CID 158517377) has the molecular formula C122H160N10OS4 and a molecular weight of 1910.96 g/mol. Its IUPAC name is ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane].

Molecular Properties

• Compound Name: ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane]
• PubChem CID: 158517377
• Molecular Formula: C122H160N10OS4
• Molecular Weight: 1910.96 g/mol
• Exact Mass: 1909.17
• IUPAC Name: ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane]
• SMILES: CC.CC.CC.CC.CC.Cc1cccc2c1N1Cc3c(n(C)c4ccsc34)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1Cc3c(n(C)c4ccsc34)C1(C)C(C)(C)C2(C)C.Cc1ccccc1N1Cc2c(n(C)c3ccsc23)C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1Cc2c(n(C)c3ccsc23)C12CCCCC2.Cc1ccccc1N1Cc2c(oc3ccn(C)c23)C12CCCC2
• InChI: InChI=1S/C25H28N2S.2C23H28N2S.C21H24N2S.C20H22N2O.5C2H6/c1-15-5-3-4-6-21(15)27-14-20-23-22(7-8-28-23)26(2)24(20)25(27)18-10-16-9-17(12-18)13-19(25)11-16;2*1-14-9-8-10-16-18(14)25-13-15-19-17(11-12-26-19)24(7)20(15)23(25,6)22(4,5)21(16,2)3;1-15-8-4-5-9-17(15)23-14-16-19-18(10-13-24-19)22(2)20(16)21(23)11-6-3-7-12-21;1-14-7-3-4-8-16(14)22-13-15-18-17(9-12-21(18)2)23-19(15)20(22)10-5-6-11-20;5*1-2/h3-8,16-19H,9-14H2,1-2H3;2*8-12H,13H2,1-7H3;4-5,8-10,13H,3,6-7,11-12,14H2,1-2H3;3-4,7-9,12H,5-6,10-11,13H2,1-2H3;5*1-2H3
• InChIKey: TYICZSJIBCGYNT-UHFFFAOYSA-N
• XLogP: 34.15
• TPSA: 53.99 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.96
LogP ≤ 5	34.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane]?

The IUPAC name of ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane] (CID 158517377) is ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane].

What is the SMILES notation for ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane]?

The canonical SMILES for ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane] is CC.CC.CC.CC.CC.Cc1cccc2c1N1Cc3c(n(C)c4ccsc34)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1Cc3c(n(C)c4ccsc34)C1(C)C(C)(C)C2(C)C.Cc1ccccc1N1Cc2c(n(C)c3ccsc23)C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1Cc2c(n(C)c3ccsc23)C12CCCCC2.Cc1ccccc1N1Cc2c(oc3ccn(C)c23)C12CCCC2.

What is the InChIKey of ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane]?

The InChIKey is TYICZSJIBCGYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2S.2C23H28N2S.C21H24N2S.C20H22N2O.5C2H6/c1-15-5-3-4-6-21(15)27-14-20-23-22(7-8-28-23)26(2)24(20)25(27)18-10-16-9-17(12-18)13-19(25)11-16;2*1-14-9-8-10-16-18(14)25-13-15-19-17(11-12-26-19)24(7)20(15)23(25,6)22(4,5)21(16,2)3;1-15-8-4-5-9-17(15)23-14-16-19-18(10-13-24-19)22(2)20(16)21(23)11-6-3-7-12-21;1-14-7-3-4-8-16(14)22-13-15-18-17(9-12-21(18)2)23-19(15)20(22)10-5-6-11-20;5*1-2/h3-8,16-19H,9-14H2,1-2H3;2*8-12H,13H2,1-7H3;4-5,8-10,13H,3,6-7,11-12,14H2,1-2H3;3-4,7-9,12H,5-6,10-11,13H2,1-2H3;5*1-2H3.

What are the key properties of ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane]?

ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane] has a molecular weight of 1910.96 g/mol, XLogP of 34.15, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;bis(1,3,13,18,18,19,19-heptamethyl-7-thia-3,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),5,12,14,16-hexaene);3-methyl-10-(2-methylphenyl)spiro[7-oxa-3,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclopentane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,2'-adamantane];7-methyl-10-(2-methylphenyl)spiro[3-thia-7,10-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-9,1'-cyclohexane] is sourced from PubChem (CID 158517377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).