2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid

C44H32F3N2O6S3+ — CID 58788157

IUPAC2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid
SMILESCN1c2cc3[o+]c4cc5c(cc4c(-c4c(F)c(F)c(C(=O)O)c(F)c4S(=O)(=O)O)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C
InChIInChI=1S/C44H31F3N2O6S3/c1-43(2)34-19-11-7-9-13-29(19)56-39(34)21-15-23-27(17-25(21)48(43)5)55-28-18-26-22(40-35(44(3,4)49(26)6)20-12-8-10-14-30(20)57-40)16-24(28)31(23)32-36(45)37(46)33(42(50)51)38(47)41(32)58(52,53)54/h7-18H,1-6H3,(H-,50,51,52,53,54)/p+1
InChIKeyQKRNAVMPGYFQFU-UHFFFAOYSA-O
MW837.94 g/mol
LogP12.03
Rot. Bonds3

About 2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid

2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid (PubChem CID 58788157) has the molecular formula C44H32F3N2O6S3+ and a molecular weight of 837.94 g/mol. Its IUPAC name is 2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid.

Molecular Properties

Compound Name2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid
PubChem CID58788157
Molecular FormulaC44H32F3N2O6S3+
Molecular Weight837.94 g/mol
Exact Mass837.14
IUPAC Name2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid
SMILESCN1c2cc3[o+]c4cc5c(cc4c(-c4c(F)c(F)c(C(=O)O)c(F)c4S(=O)(=O)O)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C
InChIInChI=1S/C44H31F3N2O6S3/c1-43(2)34-19-11-7-9-13-29(19)56-39(34)21-15-23-27(17-25(21)48(43)5)55-28-18-26-22(40-35(44(3,4)49(26)6)20-12-8-10-14-30(20)57-40)16-24(28)31(23)32-36(45)37(46)33(42(50)51)38(47)41(32)58(52,53)54/h7-18H,1-6H3,(H-,50,51,52,53,54)/p+1
InChIKeyQKRNAVMPGYFQFU-UHFFFAOYSA-O
XLogP12.03
TPSA109.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.94
LogP ≤ 512.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid?
The IUPAC name of 2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid (CID 58788157) is 2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid.
What is the SMILES notation for 2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid?
The canonical SMILES for 2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid is CN1c2cc3[o+]c4cc5c(cc4c(-c4c(F)c(F)c(C(=O)O)c(F)c4S(=O)(=O)O)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C.
What is the InChIKey of 2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid?
The InChIKey is QKRNAVMPGYFQFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H31F3N2O6S3/c1-43(2)34-19-11-7-9-13-29(19)56-39(34)21-15-23-27(17-25(21)48(43)5)55-28-18-26-22(40-35(44(3,4)49(26)6)20-12-8-10-14-30(20)57-40)16-24(28)31(23)32-36(45)37(46)33(42(50)51)38(47)41(32)58(52,53)54/h7-18H,1-6H3,(H-,50,51,52,53,54)/p+1.
What are the key properties of 2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid?
2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid has a molecular weight of 837.94 g/mol, XLogP of 12.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-4-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-sulfobenzoic acid is sourced from PubChem (CID 58788157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).