9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

C31H37NS — CID 170678960

About 9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (PubChem CID 170678960) has the molecular formula C31H37NS and a molecular weight of 455.71 g/mol. Its IUPAC name is 9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

Molecular Properties

• Compound Name: 9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
• PubChem CID: 170678960
• Molecular Formula: C31H37NS
• Molecular Weight: 455.71 g/mol
• Exact Mass: 455.26
• IUPAC Name: 9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
• SMILES: Cc1c2c(c3c(sc4c(-c5ccccc5)nccc43)c1CC(C)(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C31H37NS/c1-19-22(18-29(2,3)4)27-23(25-24(19)30(5,6)15-16-31(25,7)8)21-14-17-32-26(28(21)33-27)20-12-10-9-11-13-20/h9-14,17H,15-16,18H2,1-8H3
• InChIKey: GOLVOJRZEYOLQR-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.71
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?

The IUPAC name of 9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (CID 170678960) is 9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

What is the SMILES notation for 9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?

The canonical SMILES for 9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is Cc1c2c(c3c(sc4c(-c5ccccc5)nccc43)c1CC(C)(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?

The InChIKey is GOLVOJRZEYOLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NS/c1-19-22(18-29(2,3)4)27-23(25-24(19)30(5,6)15-16-31(25,7)8)21-14-17-32-26(28(21)33-27)20-12-10-9-11-13-20/h9-14,17H,15-16,18H2,1-8H3.

What are the key properties of 9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?

9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene has a molecular weight of 455.71 g/mol, XLogP of 9.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,2-dimethylpropyl)-3,3,6,6,8-pentamethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is sourced from PubChem (CID 170678960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).