21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid

C36H33ClFN5O4S2 — CID 163765306

About 21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid

21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid (PubChem CID 163765306) has the molecular formula C36H33ClFN5O4S2 and a molecular weight of 718.28 g/mol. Its IUPAC name is 21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid.

Molecular Properties

• Compound Name: 21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid
• PubChem CID: 163765306
• Molecular Formula: C36H33ClFN5O4S2
• Molecular Weight: 718.28 g/mol
• Exact Mass: 717.16
• IUPAC Name: 21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid
• SMILES: Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn3c1COCC3)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
• InChI: InChI=1S/C36H33ClFN5O4S2/c1-20-32-29-7-6-27(37)33(32)34-28(40-43-9-11-46-16-30(34)43)19-48-17-23-14-24(41(2)39-23)18-49-25-13-21-12-22(38)4-5-26(21)31(15-25)47-10-3-8-42(29)35(20)36(44)45/h4-7,12-15H,3,8-11,16-19H2,1-2H3,(H,44,45)
• InChIKey: MBTBSGBPYIAEHM-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 96.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.28
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid?

The IUPAC name of 21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid (CID 163765306) is 21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid.

What is the SMILES notation for 21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid?

The canonical SMILES for 21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid is Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn3c1COCC3)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2.

What is the InChIKey of 21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid?

The InChIKey is MBTBSGBPYIAEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClFN5O4S2/c1-20-32-29-7-6-27(37)33(32)34-28(40-43-9-11-46-16-30(34)43)19-48-17-23-14-24(41(2)39-23)18-49-25-13-21-12-22(38)4-5-26(21)31(15-25)47-10-3-8-42(29)35(20)36(44)45/h4-7,12-15H,3,8-11,16-19H2,1-2H3,(H,44,45).

What are the key properties of 21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid?

21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid has a molecular weight of 718.28 g/mol, XLogP of 8.23, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 21-chloro-37-fluoro-5,26-dimethyl-16,32-dioxa-2,9-dithia-5,6,12,13,28-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid is sourced from PubChem (CID 163765306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).