ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene

C116H143N5O2S8 — CID 158787547

About ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene

ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene (PubChem CID 158787547) has the molecular formula C116H143N5O2S8 and a molecular weight of 1895.99 g/mol. Its IUPAC name is ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene.

Molecular Properties

• Compound Name: ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene
• PubChem CID: 158787547
• Molecular Formula: C116H143N5O2S8
• Molecular Weight: 1895.99 g/mol
• Exact Mass: 1893.90
• IUPAC Name: ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene
• SMILES: CC.CC.CC.CC.CC.Cc1cccc2c1N1Cc3sc4occc4c3C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1Cc3sc4occc4c3C1C(C)(C)C2(C)C.Cc1ccccc1N1Cc2sc3sccc3c2C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1Cc2sc3sccc3c2C12CCCC2.Cc1ccccc1N1Cc2sc3sccc3c2C12CCCCC2
• InChI: InChI=1S/C24H25NS2.C22H25NOS.C21H23NOS.C20H21NS2.C19H19NS2.5C2H6/c1-14-4-2-3-5-20(14)25-13-21-22(19-6-7-26-23(19)27-21)24(25)17-9-15-8-16(11-17)12-18(24)10-15;1-13-8-7-9-15-18(13)23-12-16-17(14-10-11-24-19(14)25-16)22(23,6)21(4,5)20(15,2)3;1-12-7-6-8-14-17(12)22-11-15-16(13-9-10-23-19(13)24-15)18(22)21(4,5)20(14,2)3;1-14-7-3-4-8-16(14)21-13-17-18(15-9-12-22-19(15)23-17)20(21)10-5-2-6-11-20;1-13-6-2-3-7-15(13)20-12-16-17(19(20)9-4-5-10-19)14-8-11-21-18(14)22-16;5*1-2/h2-7,15-18H,8-13H2,1H3;7-11H,12H2,1-6H3;6-10,18H,11H2,1-5H3;3-4,7-9,12H,2,5-6,10-11,13H2,1H3;2-3,6-8,11H,4-5,9-10,12H2,1H3;5*1-2H3
• InChIKey: DRHSKPYHWCQMAT-UHFFFAOYSA-N
• XLogP: 37.12
• TPSA: 42.48 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.99
LogP ≤ 5	37.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene?

The IUPAC name of ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene (CID 158787547) is ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene.

What is the SMILES notation for ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene?

The canonical SMILES for ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene is CC.CC.CC.CC.CC.Cc1cccc2c1N1Cc3sc4occc4c3C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1Cc3sc4occc4c3C1C(C)(C)C2(C)C.Cc1ccccc1N1Cc2sc3sccc3c2C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1Cc2sc3sccc3c2C12CCCC2.Cc1ccccc1N1Cc2sc3sccc3c2C12CCCCC2.

What is the InChIKey of ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene?

The InChIKey is DRHSKPYHWCQMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NS2.C22H25NOS.C21H23NOS.C20H21NS2.C19H19NS2.5C2H6/c1-14-4-2-3-5-20(14)25-13-21-22(19-6-7-26-23(19)27-21)24(25)17-9-15-8-16(11-17)12-18(24)10-15;1-13-8-7-9-15-18(13)23-12-16-17(14-10-11-24-19(14)25-16)22(23,6)21(4,5)20(15,2)3;1-12-7-6-8-14-17(12)22-11-15-16(13-9-10-23-19(13)24-15)18(22)21(4,5)20(14,2)3;1-14-7-3-4-8-16(14)21-13-17-18(15-9-12-22-19(15)23-17)20(21)10-5-2-6-11-20;1-13-6-2-3-7-15(13)20-12-16-17(19(20)9-4-5-10-19)14-8-11-21-18(14)22-16;5*1-2/h2-7,15-18H,8-13H2,1H3;7-11H,12H2,1-6H3;6-10,18H,11H2,1-5H3;3-4,7-9,12H,2,5-6,10-11,13H2,1H3;2-3,6-8,11H,4-5,9-10,12H2,1H3;5*1-2H3.

What are the key properties of ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene?

ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene has a molecular weight of 1895.99 g/mol, XLogP of 37.12, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1,13,18,18,19,19-hexamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene;4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,2'-adamantane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclohexane];4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-3,1'-cyclopentane];13,18,18,19,19-pentamethyl-6-oxa-8-thia-11-azapentacyclo[9.8.0.02,9.03,7.012,17]nonadeca-2(9),3(7),4,12,14,16-hexaene is sourced from PubChem (CID 158787547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).