15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene

C44H30F5NOS2 — CID 21305476

IUPAC15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene
SMILESCC1=c2cc3c(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/C44H30F5NOS2/c1-19-22-17-28-25(15-23(22)41-34(43(19,2)3)20-11-7-9-13-30(20)52-41)32(33-36(45)38(47)40(49)39(48)37(33)46)26-16-24-27(18-29(26)51-28)50(6)44(4,5)35-21-12-8-10-14-31(21)53-42(24)35/h7-18H,1-6H3
InChIKeyYPVZYCRHABDYIB-UHFFFAOYSA-N
MW747.85 g/mol
LogP11.65
Rot. Bonds1

About 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene

15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene (PubChem CID 21305476) has the molecular formula C44H30F5NOS2 and a molecular weight of 747.85 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-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene.

Molecular Properties

Compound Name15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene
PubChem CID21305476
Molecular FormulaC44H30F5NOS2
Molecular Weight747.85 g/mol
Exact Mass747.17
IUPAC Name15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene
SMILESCC1=c2cc3c(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/C44H30F5NOS2/c1-19-22-17-28-25(15-23(22)41-34(43(19,2)3)20-11-7-9-13-30(20)52-41)32(33-36(45)38(47)40(49)39(48)37(33)46)26-16-24-27(18-29(26)51-28)50(6)44(4,5)35-21-12-8-10-14-31(21)53-42(24)35/h7-18H,1-6H3
InChIKeyYPVZYCRHABDYIB-UHFFFAOYSA-N
XLogP11.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.85
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(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-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(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-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene (CID 21305476) is 15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(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-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(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-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene is CC1=c2cc3c(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-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene?
The InChIKey is YPVZYCRHABDYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30F5NOS2/c1-19-22-17-28-25(15-23(22)41-34(43(19,2)3)20-11-7-9-13-30(20)52-41)32(33-36(45)38(47)40(49)39(48)37(33)46)26-16-24-27(18-29(26)51-28)50(6)44(4,5)35-21-12-8-10-14-31(21)53-42(24)35/h7-18H,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-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene?
15,15,16,24,25,25-hexamethyl-2-(2,3,4,5,6-pentafluorophenyl)-20-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene has a molecular weight of 747.85 g/mol, XLogP of 11.65, 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-oxa-7,33-dithia-16-azanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3(19),4,6(14),8,10,12,17,21,23,26(34),27,29,31,35-pentadecaene is sourced from PubChem (CID 21305476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).