17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid

C36H34ClF3N6O5S2 — CID 162616150

About 17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid

17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid (PubChem CID 162616150) has the molecular formula C36H34ClF3N6O5S2 and a molecular weight of 787.29 g/mol. Its IUPAC name is 17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid
• PubChem CID: 162616150
• Molecular Formula: C36H34ClF3N6O5S2
• Molecular Weight: 787.29 g/mol
• Exact Mass: 786.17
• IUPAC Name: 17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid
• SMILES: Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CN(S(=O)(=O)C(F)(F)F)Cc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC2
• InChI: InChI=1S/C36H34ClF3N6O5S2/c1-20-31-29-11-10-27(37)33(31)32-21(2)43(3)42-28(32)18-45(53(49,50)36(38,39)40)17-23-15-24(44(4)41-23)19-52-25-14-22-8-5-6-9-26(22)30(16-25)51-13-7-12-46(29)34(20)35(47)48/h5-6,8-11,14-16H,7,12-13,17-19H2,1-4H3,(H,47,48)
• InChIKey: RTOCQQUNNBUUTI-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 124.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.29
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

The IUPAC name of 17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid (CID 162616150) is 17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid.

What is the SMILES notation for 17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

The canonical SMILES for 17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid is Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CN(S(=O)(=O)C(F)(F)F)Cc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC2.

What is the InChIKey of 17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

The InChIKey is RTOCQQUNNBUUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClF3N6O5S2/c1-20-31-29-11-10-27(37)33(31)32-21(2)43(3)42-28(32)18-45(53(49,50)36(38,39)40)17-23-15-24(44(4)41-23)19-52-25-14-22-8-5-6-9-26(22)30(16-25)51-13-7-12-46(29)34(20)35(47)48/h5-6,8-11,14-16H,7,12-13,17-19H2,1-4H3,(H,47,48).

What are the key properties of 17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid has a molecular weight of 787.29 g/mol, XLogP of 7.82, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-5,13,14,22-tetramethyl-9-(trifluoromethylsulfonyl)-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid is sourced from PubChem (CID 162616150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).