9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C34H33ClN4S — CID 18917635

About 9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 18917635) has the molecular formula C34H33ClN4S and a molecular weight of 565.19 g/mol. Its IUPAC name is 9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

• Compound Name: 9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 18917635
• Molecular Formula: C34H33ClN4S
• Molecular Weight: 565.19 g/mol
• Exact Mass: 564.21
• IUPAC Name: 9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2Cc1ccccc1
• InChI: InChI=1S/C34H33ClN4S/c1-22(2)19-26-15-13-24(14-16-26)17-18-27-21-29-32(28-11-7-8-12-30(28)35)36-31(20-25-9-5-4-6-10-25)33-38-37-23(3)39(33)34(29)40-27/h4-16,21-22,31H,17-20H2,1-3H3
• InChIKey: LPJLMVDGTSZFRP-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 43.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.19
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The IUPAC name of 9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 18917635) is 9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

What is the SMILES notation for 9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The canonical SMILES for 9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2Cc1ccccc1.

What is the InChIKey of 9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is LPJLMVDGTSZFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4S/c1-22(2)19-26-15-13-24(14-16-26)17-18-27-21-29-32(28-11-7-8-12-30(28)35)36-31(20-25-9-5-4-6-10-25)33-38-37-23(3)39(33)34(29)40-27/h4-16,21-22,31H,17-20H2,1-3H3.

What are the key properties of 9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 565.19 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 18917635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).