20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid

C36H33ClFN5O3S2 — CID 166008300

IUPAC20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid
SMILESCc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn3c1CCC3)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
InChIInChI=1S/C36H33ClFN5O3S2/c1-20-32-29-9-8-27(37)33(32)34-28(40-43-11-3-5-30(34)43)19-47-17-23-15-24(41(2)39-23)18-48-25-14-21-13-22(38)6-7-26(21)31(16-25)46-12-4-10-42(29)35(20)36(44)45/h6-9,13-16H,3-5,10-12,17-19H2,1-2H3,(H,44,45)
InChIKeyLEQPODNQNAMSQP-UHFFFAOYSA-N
MW702.28 g/mol
LogP8.65
Rot. Bonds1

About 20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid

20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid (PubChem CID 166008300) has the molecular formula C36H33ClFN5O3S2 and a molecular weight of 702.28 g/mol. Its IUPAC name is 20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid.

Molecular Properties

Compound Name20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid
PubChem CID166008300
Molecular FormulaC36H33ClFN5O3S2
Molecular Weight702.28 g/mol
Exact Mass701.17
IUPAC Name20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid
SMILESCc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn3c1CCC3)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
InChIInChI=1S/C36H33ClFN5O3S2/c1-20-32-29-9-8-27(37)33(32)34-28(40-43-11-3-5-30(34)43)19-47-17-23-15-24(41(2)39-23)18-48-25-14-21-13-22(38)6-7-26(21)31(16-25)46-12-4-10-42(29)35(20)36(44)45/h6-9,13-16H,3-5,10-12,17-19H2,1-2H3,(H,44,45)
InChIKeyLEQPODNQNAMSQP-UHFFFAOYSA-N
XLogP8.65
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.28
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid?
The IUPAC name of 20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid (CID 166008300) is 20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid.
What is the SMILES notation for 20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid?
The canonical SMILES for 20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid is Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn3c1CCC3)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2.
What is the InChIKey of 20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid?
The InChIKey is LEQPODNQNAMSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClFN5O3S2/c1-20-32-29-9-8-27(37)33(32)34-28(40-43-11-3-5-30(34)43)19-47-17-23-15-24(41(2)39-23)18-48-25-14-21-13-22(38)6-7-26(21)31(16-25)46-12-4-10-42(29)35(20)36(44)45/h6-9,13-16H,3-5,10-12,17-19H2,1-2H3,(H,44,45).
What are the key properties of 20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid?
20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid has a molecular weight of 702.28 g/mol, XLogP of 8.65, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-chloro-36-fluoro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid is sourced from PubChem (CID 166008300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).