17-chloro-33-fluoro-5,13,14,22-tetramethyl-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

C35H33ClFN5O3S2 — CID 165004410

IUPAC17-chloro-33-fluoro-5,13,14,22-tetramethyl-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
SMILESCc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
InChIInChI=1S/C35H33ClFN5O3S2/c1-19-31-29-9-8-27(36)33(31)32-20(2)40(3)39-28(32)18-46-16-23-14-24(41(4)38-23)17-47-25-13-21-12-22(37)6-7-26(21)30(15-25)45-11-5-10-42(29)34(19)35(43)44/h6-9,12-15H,5,10-11,16-18H2,1-4H3,(H,43,44)
InChIKeyISYYATNNMXPQEK-UHFFFAOYSA-N
MW690.27 g/mol
LogP8.54
Rot. Bonds1

About 17-chloro-33-fluoro-5,13,14,22-tetramethyl-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-5,13,14,22-tetramethyl-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 165004410) has the molecular formula C35H33ClFN5O3S2 and a molecular weight of 690.27 g/mol. Its IUPAC name is 17-chloro-33-fluoro-5,13,14,22-tetramethyl-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 Name17-chloro-33-fluoro-5,13,14,22-tetramethyl-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 CID165004410
Molecular FormulaC35H33ClFN5O3S2
Molecular Weight690.27 g/mol
Exact Mass689.17
IUPAC Name17-chloro-33-fluoro-5,13,14,22-tetramethyl-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
SMILESCc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
InChIInChI=1S/C35H33ClFN5O3S2/c1-19-31-29-9-8-27(36)33(31)32-20(2)40(3)39-28(32)18-46-16-23-14-24(41(4)38-23)17-47-25-13-21-12-22(37)6-7-26(21)30(15-25)45-11-5-10-42(29)34(19)35(43)44/h6-9,12-15H,5,10-11,16-18H2,1-4H3,(H,43,44)
InChIKeyISYYATNNMXPQEK-UHFFFAOYSA-N
XLogP8.54
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.27
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 17-chloro-33-fluoro-5,13,14,22-tetramethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-chloro-33-fluoro-5,13,14,22-tetramethyl-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-5,13,14,22-tetramethyl-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 165004410) is 17-chloro-33-fluoro-5,13,14,22-tetramethyl-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-5,13,14,22-tetramethyl-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-5,13,14,22-tetramethyl-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 Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2.
What is the InChIKey of 17-chloro-33-fluoro-5,13,14,22-tetramethyl-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 ISYYATNNMXPQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClFN5O3S2/c1-19-31-29-9-8-27(36)33(31)32-20(2)40(3)39-28(32)18-46-16-23-14-24(41(4)38-23)17-47-25-13-21-12-22(37)6-7-26(21)30(15-25)45-11-5-10-42(29)34(19)35(43)44/h6-9,12-15H,5,10-11,16-18H2,1-4H3,(H,43,44).
What are the key properties of 17-chloro-33-fluoro-5,13,14,22-tetramethyl-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-5,13,14,22-tetramethyl-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 690.27 g/mol, XLogP of 8.54, 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-5,13,14,22-tetramethyl-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 165004410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).