2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid

C43H30Cl2F3N2O4S3+ — CID 58788178

IUPAC2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid
SMILESCN1c2c(cc3c(-c4c(F)c(F)cc(F)c4S(=O)(=O)O)c4cc5c(c(Cl)c4[o+]c3c2Cl)N(C)C(C)(C)c2c-5sc3ccccc23)-c2sc3ccccc3c2C1(C)C
InChIInChI=1S/C43H29Cl2F3N2O4S3/c1-42(2)30-18-11-7-9-13-26(18)55-39(30)22-15-20-28(29-34(48)24(46)17-25(47)41(29)57(51,52)53)21-16-23-36(33(45)38(21)54-37(20)32(44)35(22)49(42)5)50(6)43(3,4)31-19-12-8-10-14-27(19)56-40(23)31/h7-17H,1-6H3/p+1
InChIKeyMVHDVVHFGDXJPZ-UHFFFAOYSA-O
MW862.82 g/mol
LogP13.64
Rot. Bonds2

About 2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid

2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid (PubChem CID 58788178) has the molecular formula C43H30Cl2F3N2O4S3+ and a molecular weight of 862.82 g/mol. Its IUPAC name is 2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid.

Molecular Properties

Compound Name2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid
PubChem CID58788178
Molecular FormulaC43H30Cl2F3N2O4S3+
Molecular Weight862.82 g/mol
Exact Mass861.07
IUPAC Name2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid
SMILESCN1c2c(cc3c(-c4c(F)c(F)cc(F)c4S(=O)(=O)O)c4cc5c(c(Cl)c4[o+]c3c2Cl)N(C)C(C)(C)c2c-5sc3ccccc23)-c2sc3ccccc3c2C1(C)C
InChIInChI=1S/C43H29Cl2F3N2O4S3/c1-42(2)30-18-11-7-9-13-26(18)55-39(30)22-15-20-28(29-34(48)24(46)17-25(47)41(29)57(51,52)53)21-16-23-36(33(45)38(21)54-37(20)32(44)35(22)49(42)5)50(6)43(3,4)31-19-12-8-10-14-27(19)56-40(23)31/h7-17H,1-6H3/p+1
InChIKeyMVHDVVHFGDXJPZ-UHFFFAOYSA-O
XLogP13.64
TPSA72.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.82
LogP ≤ 513.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid?
The IUPAC name of 2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid (CID 58788178) is 2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid.
What is the SMILES notation for 2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid?
The canonical SMILES for 2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid is CN1c2c(cc3c(-c4c(F)c(F)cc(F)c4S(=O)(=O)O)c4cc5c(c(Cl)c4[o+]c3c2Cl)N(C)C(C)(C)c2c-5sc3ccccc23)-c2sc3ccccc3c2C1(C)C.
What is the InChIKey of 2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid?
The InChIKey is MVHDVVHFGDXJPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H29Cl2F3N2O4S3/c1-42(2)30-18-11-7-9-13-26(18)55-39(30)22-15-20-28(29-34(48)24(46)17-25(47)41(29)57(51,52)53)21-16-23-36(33(45)38(21)54-37(20)32(44)35(22)49(42)5)50(6)43(3,4)31-19-12-8-10-14-27(19)56-40(23)31/h7-17H,1-6H3/p+1.
What are the key properties of 2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid?
2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid has a molecular weight of 862.82 g/mol, XLogP of 13.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18,22-dichloro-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)-3,4,6-trifluorobenzenesulfonic acid is sourced from PubChem (CID 58788178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).