15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene

C43H30F5N2OS2+ — CID 58788148

IUPAC15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene
SMILESCN1c2cc3[o+]c4cc5c(cc4c(-c4c(F)c(F)c(F)c(F)c4F)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C
InChIInChI=1S/C43H30F5N2OS2/c1-42(2)33-19-11-7-9-13-29(19)52-40(33)21-15-23-27(17-25(21)49(42)5)51-28-18-26-22(16-24(28)31(23)32-35(44)37(46)39(48)38(47)36(32)45)41-34(43(3,4)50(26)6)20-12-8-10-14-30(20)53-41/h7-18H,1-6H3/q+1
InChIKeyLGRIBGPCCYUKDD-UHFFFAOYSA-N
MW749.85 g/mol
LogP13.36
Rot. Bonds1

About 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene

15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene (PubChem CID 58788148) has the molecular formula C43H30F5N2OS2+ and a molecular weight of 749.85 g/mol. Its IUPAC name is 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene.

Molecular Properties

Compound Name15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene
PubChem CID58788148
Molecular FormulaC43H30F5N2OS2+
Molecular Weight749.85 g/mol
Exact Mass749.17
IUPAC Name15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene
SMILESCN1c2cc3[o+]c4cc5c(cc4c(-c4c(F)c(F)c(F)c(F)c4F)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C
InChIInChI=1S/C43H30F5N2OS2/c1-42(2)33-19-11-7-9-13-29(19)52-40(33)21-15-23-27(17-25(21)49(42)5)51-28-18-26-22(16-24(28)31(23)32-35(44)37(46)39(48)38(47)36(32)45)41-34(43(3,4)50(26)6)20-12-8-10-14-30(20)53-41/h7-18H,1-6H3/q+1
InChIKeyLGRIBGPCCYUKDD-UHFFFAOYSA-N
XLogP13.36
TPSA17.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.85
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene?
The IUPAC name of 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene (CID 58788148) is 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene.
What is the SMILES notation for 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene?
The canonical SMILES for 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene is CN1c2cc3[o+]c4cc5c(cc4c(-c4c(F)c(F)c(F)c(F)c4F)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C.
What is the InChIKey of 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene?
The InChIKey is LGRIBGPCCYUKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30F5N2OS2/c1-42(2)33-19-11-7-9-13-29(19)52-40(33)21-15-23-27(17-25(21)49(42)5)51-28-18-26-22(16-24(28)31(23)32-35(44)37(46)39(48)38(47)36(32)45)41-34(43(3,4)50(26)6)20-12-8-10-14-30(20)53-41/h7-18H,1-6H3/q+1.
What are the key properties of 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene?
15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene has a molecular weight of 749.85 g/mol, XLogP of 13.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-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-pentadecaene is sourced from PubChem (CID 58788148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).