bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]

C117H130N10S5 — CID 162295948

About bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]

bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane] (PubChem CID 162295948) has the molecular formula C117H130N10S5 and a molecular weight of 1836.73 g/mol. Its IUPAC name is bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane].

Molecular Properties

• Compound Name: bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]
• PubChem CID: 162295948
• Molecular Formula: C117H130N10S5
• Molecular Weight: 1836.73 g/mol
• Exact Mass: 1834.91
• IUPAC Name: bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]
• SMILES: Cc1cccc2c1N1C(C)c3c(sc4cccnc34)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1C(C)c3c(sc4cccnc34)C1(C)C(C)(C)C2(C)C.Cc1ccccc1N1C(C)c2c(sc3ncccc23)C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1C(C)c2c(sc3ncccc23)C12CCCC2.Cc1ccccc1N1C(C)c2c(sc3ncccc23)C12CCCCC2
• InChI: InChI=1S/C26H28N2S.2C24H28N2S.C22H24N2S.C21H22N2S/c1-15-6-3-4-8-22(15)28-16(2)23-21-7-5-9-27-25(21)29-24(23)26(28)19-11-17-10-18(13-19)14-20(26)12-17;2*1-14-10-8-11-16-20(14)26-15(2)18-19-17(12-9-13-25-19)27-21(18)24(26,7)23(5,6)22(16,3)4;1-15-9-4-5-11-18(15)24-16(2)19-17-10-8-14-23-21(17)25-20(19)22(24)12-6-3-7-13-22;1-14-8-3-4-10-17(14)23-15(2)18-16-9-7-13-22-20(16)24-19(18)21(23)11-5-6-12-21/h3-9,16-20H,10-14H2,1-2H3;2*8-13,15H,1-7H3;4-5,8-11,14,16H,3,6-7,12-13H2,1-2H3;3-4,7-10,13,15H,5-6,11-12H2,1-2H3
• InChIKey: DIZDXFSEHRZIQZ-UHFFFAOYSA-N
• XLogP: 32.57
• TPSA: 80.65 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1836.73
LogP ≤ 5	32.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]?

The IUPAC name of bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane] (CID 162295948) is bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane].

What is the SMILES notation for bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]?

The canonical SMILES for bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane] is Cc1cccc2c1N1C(C)c3c(sc4cccnc34)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1C(C)c3c(sc4cccnc34)C1(C)C(C)(C)C2(C)C.Cc1ccccc1N1C(C)c2c(sc3ncccc23)C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1C(C)c2c(sc3ncccc23)C12CCCC2.Cc1ccccc1N1C(C)c2c(sc3ncccc23)C12CCCCC2.

What is the InChIKey of bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]?

The InChIKey is DIZDXFSEHRZIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2S.2C24H28N2S.C22H24N2S.C21H22N2S/c1-15-6-3-4-8-22(15)28-16(2)23-21-7-5-9-27-25(21)29-24(23)26(28)19-11-17-10-18(13-19)14-20(26)12-17;2*1-14-10-8-11-16-20(14)26-15(2)18-19-17(12-9-13-25-19)27-21(18)24(26,7)23(5,6)22(16,3)4;1-15-9-4-5-11-18(15)24-16(2)19-17-10-8-14-23-21(17)25-20(19)22(24)12-6-3-7-13-22;1-14-8-3-4-10-17(14)23-15(2)18-16-9-7-13-22-20(16)24-19(18)21(23)11-5-6-12-21/h3-9,16-20H,10-14H2,1-2H3;2*8-13,15H,1-7H3;4-5,8-11,14,16H,3,6-7,12-13H2,1-2H3;3-4,7-10,13,15H,5-6,11-12H2,1-2H3.

What are the key properties of bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]?

bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane] has a molecular weight of 1836.73 g/mol, XLogP of 32.57, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane] is sourced from PubChem (CID 162295948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).