8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

C31H37NS — CID 170678829

About 8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (PubChem CID 170678829) has the molecular formula C31H37NS and a molecular weight of 455.71 g/mol. Its IUPAC name is 8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.

Molecular Properties

• Compound Name: 8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
• PubChem CID: 170678829
• Molecular Formula: C31H37NS
• Molecular Weight: 455.71 g/mol
• Exact Mass: 455.26
• IUPAC Name: 8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
• SMILES: Cc1c(CC(C)(C)C)c2c(c3sc4c(-c5ccccc5)nccc4c13)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C31H37NS/c1-19-22(18-29(2,3)4)24-25(31(7,8)16-15-30(24,5)6)28-23(19)21-14-17-32-26(27(21)33-28)20-12-10-9-11-13-20/h9-14,17H,15-16,18H2,1-8H3
• InChIKey: SLNBUFPDPLWIBB-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 8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?

The IUPAC name of 8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (CID 170678829) is 8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.

What is the SMILES notation for 8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?

The canonical SMILES for 8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is Cc1c(CC(C)(C)C)c2c(c3sc4c(-c5ccccc5)nccc4c13)C(C)(C)CCC2(C)C.

What is the InChIKey of 8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?

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

What are the key properties of 8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?

8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-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 8-(2,2-dimethylpropyl)-3,3,6,6,9-pentamethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is sourced from PubChem (CID 170678829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).