17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid

C35H30ClF4N5O3S2 — CID 162616148

About 17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid

17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid (PubChem CID 162616148) has the molecular formula C35H30ClF4N5O3S2 and a molecular weight of 744.24 g/mol. Its IUPAC name is 17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid
• PubChem CID: 162616148
• Molecular Formula: C35H30ClF4N5O3S2
• Molecular Weight: 744.24 g/mol
• Exact Mass: 743.14
• IUPAC Name: 17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid
• SMILES: Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C(F)(F)F)c3c-2c(Cl)ccc31
• InChI: InChI=1S/C35H30ClF4N5O3S2/c1-18-29-26(42-43(18)2)17-49-15-21-13-22(44(3)41-21)16-50-23-12-19-11-20(37)5-6-24(19)28(14-23)48-10-4-9-45-27-8-7-25(36)30(29)31(27)32(35(38,39)40)33(45)34(46)47/h5-8,11-14H,4,9-10,15-17H2,1-3H3,(H,46,47)
• InChIKey: HCAZBTJZZBIOSD-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 87.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.24
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

The IUPAC name of 17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid (CID 162616148) is 17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid.

What is the SMILES notation for 17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

The canonical SMILES for 17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid is Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C(F)(F)F)c3c-2c(Cl)ccc31.

What is the InChIKey of 17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

The InChIKey is HCAZBTJZZBIOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClF4N5O3S2/c1-18-29-26(42-43(18)2)17-49-15-21-13-22(44(3)41-21)16-50-23-12-19-11-20(37)5-6-24(19)28(14-23)48-10-4-9-45-27-8-7-25(36)30(29)31(27)32(35(38,39)40)33(45)34(46)47/h5-8,11-14H,4,9-10,15-17H2,1-3H3,(H,46,47).

What are the key properties of 17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid has a molecular weight of 744.24 g/mol, XLogP of 9.25, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-33-fluoro-5,13,14-trimethyl-22-(trifluoromethyl)-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid is sourced from PubChem (CID 162616148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).