7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C119H86Cl5N23S5 — CID 158174593

About 7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 158174593) has the molecular formula C119H86Cl5N23S5 and a molecular weight of 2175.76 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 158174593
• Molecular Formula: C119H86Cl5N23S5
• Molecular Weight: 2175.76 g/mol
• Exact Mass: 2171.45
• IUPAC Name: 7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: Cc1c(C#Cc2ccccn2)sc2c1C(c1ccc(Cl)cc1)=NCc1cnc(C)n1-2.Cc1c(C#Cc2ccccn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.Cc1c(C#Cc2cccnc2)sc2c1C(c1ccc(Cl)cc1)=NCc1cnc(C)n1-2.Cc1c(C#Cc2cccnc2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.Cc1c(C#Cc2cncnc2)sc2c1C(c1ccc(Cl)cc1)=NCc1cnc(C)n1-2
• InChI: InChI=1S/2C24H18ClN5S.2C24H17ClN4S.C23H16ClN5S/c1-14-20(11-6-17-5-4-12-26-13-17)31-24-21(14)22(18-7-9-19(25)10-8-18)27-15(2)23-29-28-16(3)30(23)24;1-14-20(12-11-19-6-4-5-13-26-19)31-24-21(14)22(17-7-9-18(25)10-8-17)27-15(2)23-29-28-16(3)30(23)24;1-15-21(10-5-17-4-3-11-26-12-17)30-24-22(15)23(18-6-8-19(25)9-7-18)28-14-20-13-27-16(2)29(20)24;1-15-21(11-10-19-5-3-4-12-26-19)30-24-22(15)23(17-6-8-18(25)9-7-17)28-14-20-13-27-16(2)29(20)24;1-14-20(8-3-16-9-25-13-26-10-16)30-23-21(14)22(17-4-6-18(24)7-5-17)28-12-19-11-27-15(2)29(19)23/h4-5,7-10,12-13,15H,1-3H3;4-10,13,15H,1-3H3;3-4,6-9,11-13H,14H2,1-2H3;3-9,12-13H,14H2,1-2H3;4-7,9-11,13H,12H2,1-2H3/t2*15-;;;/m00.../s1
• InChIKey: FXVWNWJJNHSJOG-UXIZDUDRSA-N
• XLogP: 26.06
• TPSA: 254.02 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 5
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2175.76
LogP ≤ 5	26.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The IUPAC name of 7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 158174593) is 7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-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 7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The canonical SMILES for 7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1c(C#Cc2ccccn2)sc2c1C(c1ccc(Cl)cc1)=NCc1cnc(C)n1-2.Cc1c(C#Cc2ccccn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.Cc1c(C#Cc2cccnc2)sc2c1C(c1ccc(Cl)cc1)=NCc1cnc(C)n1-2.Cc1c(C#Cc2cccnc2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.Cc1c(C#Cc2cncnc2)sc2c1C(c1ccc(Cl)cc1)=NCc1cnc(C)n1-2.

What is the InChIKey of 7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is FXVWNWJJNHSJOG-UXIZDUDRSA-N. The full InChI is InChI=1S/2C24H18ClN5S.2C24H17ClN4S.C23H16ClN5S/c1-14-20(11-6-17-5-4-12-26-13-17)31-24-21(14)22(18-7-9-19(25)10-8-18)27-15(2)23-29-28-16(3)30(23)24;1-14-20(12-11-19-6-4-5-13-26-19)31-24-21(14)22(17-7-9-18(25)10-8-17)27-15(2)23-29-28-16(3)30(23)24;1-15-21(10-5-17-4-3-11-26-12-17)30-24-22(15)23(18-6-8-19(25)9-7-18)28-14-20-13-27-16(2)29(20)24;1-15-21(11-10-19-5-3-4-12-26-19)30-24-22(15)23(17-6-8-18(25)9-7-17)28-14-20-13-27-16(2)29(20)24;1-14-20(8-3-16-9-25-13-26-10-16)30-23-21(14)22(17-4-6-18(24)7-5-17)28-12-19-11-27-15(2)29(19)23/h4-5,7-10,12-13,15H,1-3H3;4-10,13,15H,1-3H3;3-4,6-9,11-13H,14H2,1-2H3;3-9,12-13H,14H2,1-2H3;4-7,9-11,13H,12H2,1-2H3/t2*15-;;;/m00.../s1.

What are the key properties of 7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-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 2175.76 g/mol, XLogP of 26.06, 5 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-3-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyrimidin-5-ylethynyl)-3-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-4-(2-pyridin-3-ylethynyl)-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 158174593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).