(9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C49H43ClN12S2 — CID 142409858

About (9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

(9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 142409858) has the molecular formula C49H43ClN12S2 and a molecular weight of 899.55 g/mol. Its IUPAC name is (9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

• Compound Name: (9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 142409858
• Molecular Formula: C49H43ClN12S2
• Molecular Weight: 899.55 g/mol
• Exact Mass: 898.29
• IUPAC Name: (9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: CC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cncn3C)c2C)-n2c(CCCc3ccc(C4=N[C@@H](C)c5nnc(C)n5-c5sc(C#Cc6cncn6C)c(C)c54)cc3)nnc21
• InChI: InChI=1S/C49H43ClN12S2/c1-8-38-47-58-56-41(62(47)49-43(45(54-38)34-16-18-35(50)19-17-34)29(3)40(64-49)23-21-37-25-52-27-60(37)7)11-9-10-32-12-14-33(15-13-32)44-42-28(2)39(22-20-36-24-51-26-59(36)6)63-48(42)61-31(5)55-57-46(61)30(4)53-44/h12-19,24-27,30,38H,8-11H2,1-7H3/t30-,38-/m0/s1
• InChIKey: PMKMVQLREKJYTO-BFXRBFBZSA-N
• XLogP: 9.21
• TPSA: 121.78 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.55
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The IUPAC name of (9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 142409858) is (9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-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 (9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The canonical SMILES for (9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C#Cc3cncn3C)c2C)-n2c(CCCc3ccc(C4=N[C@@H](C)c5nnc(C)n5-c5sc(C#Cc6cncn6C)c(C)c54)cc3)nnc21.

What is the InChIKey of (9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is PMKMVQLREKJYTO-BFXRBFBZSA-N. The full InChI is InChI=1S/C49H43ClN12S2/c1-8-38-47-58-56-41(62(47)49-43(45(54-38)34-16-18-35(50)19-17-34)29(3)40(64-49)23-21-37-25-52-27-60(37)7)11-9-10-32-12-14-33(15-13-32)44-42-28(2)39(22-20-36-24-51-26-59(36)6)63-48(42)61-31(5)55-57-46(61)30(4)53-44/h12-19,24-27,30,38H,8-11H2,1-7H3/t30-,38-/m0/s1.

What are the key properties of (9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

(9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-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 899.55 g/mol, XLogP of 9.21, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-7-(4-chlorophenyl)-9-ethyl-5-methyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-13-[3-[4-[(9S)-5,9,13-trimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]propyl]-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 142409858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).