15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene

C43H31F5N2OS2 — CID 21305460

IUPAC15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene
SMILESCN1c2cc3c(cc2-c2sc4ccccc4c2C1(C)C)C(c1c(F)c(F)c(F)c(F)c1F)c1cc2c(cc1O3)N(C)C(C)(C)c1c-2sc2ccccc12
InChIInChI=1S/C43H31F5N2OS2/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/h7-18,31H,1-6H3
InChIKeyFWLUGPFBBJSLCM-UHFFFAOYSA-N
MW750.86 g/mol
LogP12.80
Rot. Bonds1

About 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene

15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene (PubChem CID 21305460) has the molecular formula C43H31F5N2OS2 and a molecular weight of 750.86 g/mol. Its IUPAC name is 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene.

Molecular Properties

Compound Name15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene
PubChem CID21305460
Molecular FormulaC43H31F5N2OS2
Molecular Weight750.86 g/mol
Exact Mass750.18
IUPAC Name15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene
SMILESCN1c2cc3c(cc2-c2sc4ccccc4c2C1(C)C)C(c1c(F)c(F)c(F)c(F)c1F)c1cc2c(cc1O3)N(C)C(C)(C)c1c-2sc2ccccc12
InChIInChI=1S/C43H31F5N2OS2/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/h7-18,31H,1-6H3
InChIKeyFWLUGPFBBJSLCM-UHFFFAOYSA-N
XLogP12.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.86
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene 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-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene?
The IUPAC name of 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene (CID 21305460) is 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene.
What is the SMILES notation for 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene?
The canonical SMILES for 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene is CN1c2cc3c(cc2-c2sc4ccccc4c2C1(C)C)C(c1c(F)c(F)c(F)c(F)c1F)c1cc2c(cc1O3)N(C)C(C)(C)c1c-2sc2ccccc12.
What is the InChIKey of 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene?
The InChIKey is FWLUGPFBBJSLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31F5N2OS2/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/h7-18,31H,1-6H3.
What are the key properties of 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene?
15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene has a molecular weight of 750.86 g/mol, XLogP of 12.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 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-oxa-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(21),3(19),4,6(14),8,10,12,17,22,26(34),27,29,31,35-tetradecaene is sourced from PubChem (CID 21305460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).