17-chloro-22,33-difluoro-5,13,14-trimethyl-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

C34H30ClF2N5O3S2 — CID 166008316

About 17-chloro-22,33-difluoro-5,13,14-trimethyl-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-22,33-difluoro-5,13,14-trimethyl-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 166008316) has the molecular formula C34H30ClF2N5O3S2 and a molecular weight of 694.23 g/mol. Its IUPAC name is 17-chloro-22,33-difluoro-5,13,14-trimethyl-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-22,33-difluoro-5,13,14-trimethyl-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: 166008316
• Molecular Formula: C34H30ClF2N5O3S2
• Molecular Weight: 694.23 g/mol
• Exact Mass: 693.14
• IUPAC Name: 17-chloro-22,33-difluoro-5,13,14-trimethyl-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(F)c3c-2c(Cl)ccc31
• InChI: InChI=1S/C34H30ClF2N5O3S2/c1-18-29-26(39-40(18)2)17-46-15-21-13-22(41(3)38-21)16-47-23-12-19-11-20(36)5-6-24(19)28(14-23)45-10-4-9-42-27-8-7-25(35)30(29)31(27)32(37)33(42)34(43)44/h5-8,11-14H,4,9-10,15-17H2,1-3H3,(H,43,44)
• InChIKey: DCGXLMHYOUOMPM-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 87.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.23
LogP ≤ 5	8.37
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-22,33-difluoro-5,13,14-trimethyl-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-22,33-difluoro-5,13,14-trimethyl-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 166008316) is 17-chloro-22,33-difluoro-5,13,14-trimethyl-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-22,33-difluoro-5,13,14-trimethyl-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-22,33-difluoro-5,13,14-trimethyl-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(F)c3c-2c(Cl)ccc31.

What is the InChIKey of 17-chloro-22,33-difluoro-5,13,14-trimethyl-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 DCGXLMHYOUOMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF2N5O3S2/c1-18-29-26(39-40(18)2)17-46-15-21-13-22(41(3)38-21)16-47-23-12-19-11-20(36)5-6-24(19)28(14-23)45-10-4-9-42-27-8-7-25(35)30(29)31(27)32(37)33(42)34(43)44/h5-8,11-14H,4,9-10,15-17H2,1-3H3,(H,43,44).

What are the key properties of 17-chloro-22,33-difluoro-5,13,14-trimethyl-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-22,33-difluoro-5,13,14-trimethyl-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 694.23 g/mol, XLogP of 8.37, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-22,33-difluoro-5,13,14-trimethyl-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 166008316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).