3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene)

C135H169N21S2 — CID 162295771

About 3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene)

3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene) (PubChem CID 162295771) has the molecular formula C135H169N21S2 and a molecular weight of 2150.12 g/mol. Its IUPAC name is 3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene).

Molecular Properties

• Compound Name: 3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene)
• PubChem CID: 162295771
• Molecular Formula: C135H169N21S2
• Molecular Weight: 2150.12 g/mol
• Exact Mass: 2148.33
• IUPAC Name: 3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene)
• SMILES: Cc1cccc2c1N1C(C)c3c(n(C)c4nccn34)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1C(C)c3c(n(C)c4nccn34)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1C(C)c3c(sc4sccc34)C1(C)C(C)(C)C2(C)C.Cc1ccccc1N1C(C)C2C(N(C)c3nccn32)C12CCCC2.Cc1ccccc1N1C(C)c2c(n(C)c3nccn23)C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1C(C)c2c(n(C)c3nccn23)C12CCCCC2
• InChI: InChI=1S/C25H30N4.2C23H30N4.C23H27NS2.C21H26N4.C20H26N4/c1-15-6-4-5-7-21(15)29-16(2)22-23(27(3)24-26-8-9-28(22)24)25(29)19-11-17-10-18(13-19)14-20(25)12-17;2*1-14-10-9-11-16-17(14)27-15(2)18-19(25(8)20-24-12-13-26(18)20)23(27,7)22(5,6)21(16,3)4;1-13-9-8-10-16-18(13)24-14(2)17-15-11-12-25-20(15)26-19(17)23(24,7)22(5,6)21(16,3)4;1-15-9-5-6-10-17(15)25-16(2)18-19(21(25)11-7-4-8-12-21)23(3)20-22-13-14-24(18)20;1-14-8-4-5-9-16(14)24-15(2)17-18(20(24)10-6-7-11-20)22(3)19-21-12-13-23(17)19/h4-9,16-20H,10-14H2,1-3H3;2*9-13,15H,1-8H3;8-12,14H,1-7H3;5-6,9-10,13-14,16H,4,7-8,11-12H2,1-3H3;4-5,8-9,12-13,15,17-18H,6-7,10-11H2,1-3H3
• InChIKey: VWLZQYFYSCOPPN-UHFFFAOYSA-N
• XLogP: 31.28
• TPSA: 129.42 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 3
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2150.12
LogP ≤ 5	31.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of 3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene) (CID 162295771) is 3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene).

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

The canonical SMILES for 3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene) is Cc1cccc2c1N1C(C)c3c(n(C)c4nccn34)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1C(C)c3c(n(C)c4nccn34)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1C(C)c3c(sc4sccc34)C1(C)C(C)(C)C2(C)C.Cc1ccccc1N1C(C)C2C(N(C)c3nccn32)C12CCCC2.Cc1ccccc1N1C(C)c2c(n(C)c3nccn23)C12C1CC3CC(C1)CC2C3.Cc1ccccc1N1C(C)c2c(n(C)c3nccn23)C12CCCCC2.

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

The InChIKey is VWLZQYFYSCOPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4.2C23H30N4.C23H27NS2.C21H26N4.C20H26N4/c1-15-6-4-5-7-21(15)29-16(2)22-23(27(3)24-26-8-9-28(22)24)25(29)19-11-17-10-18(13-19)14-20(25)12-17;2*1-14-10-9-11-16-17(14)27-15(2)18-19(25(8)20-24-12-13-26(18)20)23(27,7)22(5,6)21(16,3)4;1-13-9-8-10-16-18(13)24-14(2)17-15-11-12-25-20(15)26-19(17)23(24,7)22(5,6)21(16,3)4;1-15-9-5-6-10-17(15)25-16(2)18-19(21(25)11-7-4-8-12-21)23(3)20-22-13-14-24(18)20;1-14-8-4-5-9-16(14)24-15(2)17-18(20(24)10-6-7-11-20)22(3)19-21-12-13-23(17)19/h4-9,16-20H,10-14H2,1-3H3;2*9-13,15H,1-8H3;8-12,14H,1-7H3;5-6,9-10,13-14,16H,4,7-8,11-12H2,1-3H3;4-5,8-9,12-13,15,17-18H,6-7,10-11H2,1-3H3.

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

3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene) has a molecular weight of 2150.12 g/mol, XLogP of 31.28, 3 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene) is sourced from PubChem (CID 162295771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).