tert-butyl 2-[7-[4-(4-aminophenyl)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

C29H31N5O2S — CID 177092983

About tert-butyl 2-[7-[4-(4-aminophenyl)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

tert-butyl 2-[7-[4-(4-aminophenyl)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 (PubChem CID 177092983) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is tert-butyl 2-[7-[4-(4-aminophenyl)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.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[4-(4-aminophenyl)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
• PubChem CID: 177092983
• Molecular Formula: C29H31N5O2S
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.22
• IUPAC Name: tert-butyl 2-[7-[4-(4-aminophenyl)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
• SMILES: Cc1sc2c(c1C)C(c1ccc(-c3ccc(N)cc3)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C29H31N5O2S/c1-16-17(2)37-28-25(16)26(21-9-7-19(8-10-21)20-11-13-22(30)14-12-20)31-23(15-24(35)36-29(4,5)6)27-33-32-18(3)34(27)28/h7-14,23H,15,30H2,1-6H3
• InChIKey: RYUPVAVVTGDLJD-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 95.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[4-(4-aminophenyl)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?

The IUPAC name of tert-butyl 2-[7-[4-(4-aminophenyl)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 (CID 177092983) is tert-butyl 2-[7-[4-(4-aminophenyl)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.

What is the SMILES notation for tert-butyl 2-[7-[4-(4-aminophenyl)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?

The canonical SMILES for tert-butyl 2-[7-[4-(4-aminophenyl)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 is Cc1sc2c(c1C)C(c1ccc(-c3ccc(N)cc3)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl 2-[7-[4-(4-aminophenyl)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?

The InChIKey is RYUPVAVVTGDLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-16-17(2)37-28-25(16)26(21-9-7-19(8-10-21)20-11-13-22(30)14-12-20)31-23(15-24(35)36-29(4,5)6)27-33-32-18(3)34(27)28/h7-14,23H,15,30H2,1-6H3.

What are the key properties of tert-butyl 2-[7-[4-(4-aminophenyl)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?

tert-butyl 2-[7-[4-(4-aminophenyl)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 has a molecular weight of 513.67 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[4-(4-aminophenyl)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 is sourced from PubChem (CID 177092983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).