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

C140H161N9O3S6 — CID 162295949

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

3,9-dimethyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane];bis(1,5,10,13,18,18,19,19-octamethyl-3-thia-5,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene) (PubChem CID 162295949) has the molecular formula C140H161N9O3S6 and a molecular weight of 2210.29 g/mol. Its IUPAC name is 3,9-dimethyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane];bis(1,5,10,13,18,18,19,19-octamethyl-3-thia-5,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene).

Molecular Properties

• Compound Name: 3,9-dimethyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane];bis(1,5,10,13,18,18,19,19-octamethyl-3-thia-5,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene)
• PubChem CID: 162295949
• Molecular Formula: C140H161N9O3S6
• Molecular Weight: 2210.29 g/mol
• Exact Mass: 2208.10
• IUPAC Name: 3,9-dimethyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane];bis(1,5,10,13,18,18,19,19-octamethyl-3-thia-5,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene)
• SMILES: Cc1cccc2c1N1C(C)c3c(sc4c3ccn4C)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1C(C)c3c(sc4c3ccn4C)C1(C)C(C)(C)C2(C)C.Cc1ccccc1N1C(C)c2c(sc3c2ccn3C)C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1C(C)c2c(sc3occc23)C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1C(C)c2c(sc3occc23)C12CCCC2.Cc1ccccc1N1C(C)c2c(sc3occc23)C12CCCCC2
• InChI: InChI=1S/C26H30N2S.C25H27NOS.2C24H30N2S.C21H23NOS.C20H21NOS/c1-15-6-4-5-7-22(15)28-16(2)23-21-8-9-27(3)25(21)29-24(23)26(28)19-11-17-10-18(13-19)14-20(26)12-17;1-14-5-3-4-6-21(14)26-15(2)22-20-7-8-27-24(20)28-23(22)25(26)18-10-16-9-17(12-18)13-19(25)11-16;2*1-14-10-9-11-17-19(14)26-15(2)18-16-12-13-25(8)21(16)27-20(18)24(26,7)23(5,6)22(17,3)4;1-14-8-4-5-9-17(14)22-15(2)18-16-10-13-23-20(16)24-19(18)21(22)11-6-3-7-12-21;1-13-7-3-4-8-16(13)21-14(2)17-15-9-12-22-19(15)23-18(17)20(21)10-5-6-11-20/h4-9,16-20H,10-14H2,1-3H3;3-8,15-19H,9-13H2,1-2H3;2*9-13,15H,1-8H3;4-5,8-10,13,15H,3,6-7,11-12H2,1-2H3;3-4,7-9,12,14H,5-6,10-11H2,1-2H3
• InChIKey: VEVHRWKTLHJAIB-UHFFFAOYSA-N
• XLogP: 39.84
• TPSA: 73.65 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2210.29
LogP ≤ 5	39.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 3,9-dimethyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane];bis(1,5,10,13,18,18,19,19-octamethyl-3-thia-5,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene) (CID 162295949) is 3,9-dimethyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane];bis(1,5,10,13,18,18,19,19-octamethyl-3-thia-5,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene).

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

The canonical SMILES for 3,9-dimethyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane];bis(1,5,10,13,18,18,19,19-octamethyl-3-thia-5,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene) is Cc1cccc2c1N1C(C)c3c(sc4c3ccn4C)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1C(C)c3c(sc4c3ccn4C)C1(C)C(C)(C)C2(C)C.Cc1ccccc1N1C(C)c2c(sc3c2ccn3C)C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1C(C)c2c(sc3occc23)C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1C(C)c2c(sc3occc23)C12CCCC2.Cc1ccccc1N1C(C)c2c(sc3occc23)C12CCCCC2.

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

The InChIKey is VEVHRWKTLHJAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2S.C25H27NOS.2C24H30N2S.C21H23NOS.C20H21NOS/c1-15-6-4-5-7-22(15)28-16(2)23-21-8-9-27(3)25(21)29-24(23)26(28)19-11-17-10-18(13-19)14-20(26)12-17;1-14-5-3-4-6-21(14)26-15(2)22-20-7-8-27-24(20)28-23(22)25(26)18-10-16-9-17(12-18)13-19(25)11-16;2*1-14-10-9-11-17-19(14)26-15(2)18-16-12-13-25(8)21(16)27-20(18)24(26,7)23(5,6)22(17,3)4;1-14-8-4-5-9-17(14)22-15(2)18-16-10-13-23-20(16)24-19(18)21(22)11-6-3-7-12-21;1-13-7-3-4-8-16(13)21-14(2)17-15-9-12-22-19(15)23-18(17)20(21)10-5-6-11-20/h4-9,16-20H,10-14H2,1-3H3;3-8,15-19H,9-13H2,1-2H3;2*9-13,15H,1-8H3;4-5,8-10,13,15H,3,6-7,11-12H2,1-2H3;3-4,7-9,12,14H,5-6,10-11H2,1-2H3.

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

3,9-dimethyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane];bis(1,5,10,13,18,18,19,19-octamethyl-3-thia-5,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene) has a molecular weight of 2210.29 g/mol, XLogP of 39.84, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9-dimethyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane];bis(1,5,10,13,18,18,19,19-octamethyl-3-thia-5,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene) is sourced from PubChem (CID 162295949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).