17-cyano-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

C36H33FN6O3S2 — CID 147767201

IUPAC17-cyano-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(C#N)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
InChIInChI=1S/C36H33FN6O3S2/c1-20-32-30-9-6-22(16-38)34(32)33-21(2)41(3)40-29(33)19-47-17-25-14-26(42(4)39-25)18-48-27-13-23-12-24(37)7-8-28(23)31(15-27)46-11-5-10-43(30)35(20)36(44)45/h6-9,12-15H,5,10-11,17-19H2,1-4H3,(H,44,45)
InChIKeyHFFLVWHDRHLVDY-UHFFFAOYSA-N
MW680.83 g/mol
LogP7.76
Rot. Bonds1

About 17-cyano-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-cyano-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 147767201) has the molecular formula C36H33FN6O3S2 and a molecular weight of 680.83 g/mol. Its IUPAC name is 17-cyano-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-cyano-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 CID147767201
Molecular FormulaC36H33FN6O3S2
Molecular Weight680.83 g/mol
Exact Mass680.20
IUPAC Name17-cyano-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(C#N)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
InChIInChI=1S/C36H33FN6O3S2/c1-20-32-30-9-6-22(16-38)34(32)33-21(2)41(3)40-29(33)19-47-17-25-14-26(42(4)39-25)18-48-27-13-23-12-24(37)7-8-28(23)31(15-27)46-11-5-10-43(30)35(20)36(44)45/h6-9,12-15H,5,10-11,17-19H2,1-4H3,(H,44,45)
InChIKeyHFFLVWHDRHLVDY-UHFFFAOYSA-N
XLogP7.76
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 17-cyano-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-cyano-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-cyano-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 147767201) is 17-cyano-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-cyano-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-cyano-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(C#N)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2.
What is the InChIKey of 17-cyano-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 HFFLVWHDRHLVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN6O3S2/c1-20-32-30-9-6-22(16-38)34(32)33-21(2)41(3)40-29(33)19-47-17-25-14-26(42(4)39-25)18-48-27-13-23-12-24(37)7-8-28(23)31(15-27)46-11-5-10-43(30)35(20)36(44)45/h6-9,12-15H,5,10-11,17-19H2,1-4H3,(H,44,45).
What are the key properties of 17-cyano-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-cyano-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 680.83 g/mol, XLogP of 7.76, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17-cyano-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 147767201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).