11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione

C36H6Cl4F10N2O4 — CID 138752121

IUPAC11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione
SMILESO=C1c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Cl)c(c7c(Cl)cc(c2c37)C(=O)N1c1c(F)c(F)c(F)c(F)c1F)c64)C(O)N(c1c(F)c(F)c(F)c(F)c1F)C5=O
InChIInChI=1S/C36H6Cl4F10N2O4/c37-9-1-5-13-6(34(54)51(33(5)53)31-27(47)23(43)21(41)24(44)28(31)48)2-11(39)17-18-12(40)4-8-14-7(3-10(38)16(20(14)18)15(9)19(13)17)35(55)52(36(8)56)32-29(49)25(45)22(42)26(46)30(32)50/h1-4,33,53H
InChIKeyLFWYQOJHRHMDFY-UHFFFAOYSA-N
MW862.25 g/mol
LogP11.19
Rot. Bonds2

About 11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione

11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione (PubChem CID 138752121) has the molecular formula C36H6Cl4F10N2O4 and a molecular weight of 862.25 g/mol. Its IUPAC name is 11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione.

Molecular Properties

Compound Name11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione
PubChem CID138752121
Molecular FormulaC36H6Cl4F10N2O4
Molecular Weight862.25 g/mol
Exact Mass859.89
IUPAC Name11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione
SMILESO=C1c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Cl)c(c7c(Cl)cc(c2c37)C(=O)N1c1c(F)c(F)c(F)c(F)c1F)c64)C(O)N(c1c(F)c(F)c(F)c(F)c1F)C5=O
InChIInChI=1S/C36H6Cl4F10N2O4/c37-9-1-5-13-6(34(54)51(33(5)53)31-27(47)23(43)21(41)24(44)28(31)48)2-11(39)17-18-12(40)4-8-14-7(3-10(38)16(20(14)18)15(9)19(13)17)35(55)52(36(8)56)32-29(49)25(45)22(42)26(46)30(32)50/h1-4,33,53H
InChIKeyLFWYQOJHRHMDFY-UHFFFAOYSA-N
XLogP11.19
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.25
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione?
The IUPAC name of 11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione (CID 138752121) is 11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione.
What is the SMILES notation for 11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione?
The canonical SMILES for 11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione is O=C1c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Cl)c(c7c(Cl)cc(c2c37)C(=O)N1c1c(F)c(F)c(F)c(F)c1F)c64)C(O)N(c1c(F)c(F)c(F)c(F)c1F)C5=O.
What is the InChIKey of 11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione?
The InChIKey is LFWYQOJHRHMDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H6Cl4F10N2O4/c37-9-1-5-13-6(34(54)51(33(5)53)31-27(47)23(43)21(41)24(44)28(31)48)2-11(39)17-18-12(40)4-8-14-7(3-10(38)16(20(14)18)15(9)19(13)17)35(55)52(36(8)56)32-29(49)25(45)22(42)26(46)30(32)50/h1-4,33,53H.
What are the key properties of 11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione?
11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione has a molecular weight of 862.25 g/mol, XLogP of 11.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14,22,26-tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione is sourced from PubChem (CID 138752121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).