tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane

C61H70N10O4S2 — CID 157259234

About tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane

tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane (PubChem CID 157259234) has the molecular formula C61H70N10O4S2 and a molecular weight of 1071.43 g/mol. Its IUPAC name is tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane.

Molecular Properties

• Compound Name: tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane
• PubChem CID: 157259234
• Molecular Formula: C61H70N10O4S2
• Molecular Weight: 1071.43 g/mol
• Exact Mass: 1070.50
• IUPAC Name: tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane
• SMILES: C.C.Cc1sc2c(c1C)C(c1ccc(N)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(N=C(c3ccccc3)c3ccccc3)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C36H35N5O2S.C23H27N5O2S.2CH4/c1-22-23(2)44-35-31(22)33(38-29(21-30(42)43-36(4,5)6)34-40-39-24(3)41(34)35)27-17-19-28(20-18-27)37-32(25-13-9-7-10-14-25)26-15-11-8-12-16-26;1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22;;/h7-20,29H,21H2,1-6H3;7-10,17H,11,24H2,1-6H3;2*1H4/t29-;17-;;/m00../s1
• InChIKey: AXGNHJYLLVLJRA-UXEXOEDDSA-N
• XLogP: 13.78
• TPSA: 177.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.43
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane?

The IUPAC name of tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane (CID 157259234) is tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane.

What is the SMILES notation for tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane?

The canonical SMILES for tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane is C.C.Cc1sc2c(c1C)C(c1ccc(N)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.Cc1sc2c(c1C)C(c1ccc(N=C(c3ccccc3)c3ccccc3)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane?

The InChIKey is AXGNHJYLLVLJRA-UXEXOEDDSA-N. The full InChI is InChI=1S/C36H35N5O2S.C23H27N5O2S.2CH4/c1-22-23(2)44-35-31(22)33(38-29(21-30(42)43-36(4,5)6)34-40-39-24(3)41(34)35)27-17-19-28(20-18-27)37-32(25-13-9-7-10-14-25)26-15-11-8-12-16-26;1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22;;/h7-20,29H,21H2,1-6H3;7-10,17H,11,24H2,1-6H3;2*1H4/t29-;17-;;/m00../s1.

What are the key properties of tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane?

tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane has a molecular weight of 1071.43 g/mol, XLogP of 13.78, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;tert-butyl 2-[(9S)-7-[4-(benzhydrylideneamino)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methane is sourced from PubChem (CID 157259234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).