1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene

C44H20B4F12N4O8 — CID 11193988

IUPAC1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene
SMILESFc1cc(F)c(F)c([B-]23Oc4ccc[n+](c4O2)[B-]2(c4cc(F)cc(F)c4F)Oc4ccc[n+](c4O2)[B-]2(c4cc(F)cc(F)c4F)Oc4ccc[n+](c4O2)[B-]2(c4cc(F)cc(F)c4F)Oc4ccc[n+]3c4O2)c1
InChIInChI=1S/C44H20B4F12N4O8/c49-21-13-25(37(57)29(53)17-21)45-61-9-1-5-33-41(61)69-46(65-33,26-14-22(50)18-30(54)38(26)58)62-10-3-7-35-43(62)71-48(67-35,28-16-24(52)20-32(56)40(28)60)64-12-4-8-36-44(64)72-47(68-36,27-15-23(51)19-31(55)39(27)59)63-11-2-6-34(66-45)42(63)70-45/h1-20H
InChIKeyIZEFESNIZBDSLK-UHFFFAOYSA-N
MW1003.89 g/mol
LogP3.48
Rot. Bonds4

About 1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene

1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene (PubChem CID 11193988) has the molecular formula C44H20B4F12N4O8 and a molecular weight of 1003.89 g/mol. Its IUPAC name is 1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene.

Molecular Properties

Compound Name1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene
PubChem CID11193988
Molecular FormulaC44H20B4F12N4O8
Molecular Weight1003.89 g/mol
Exact Mass1004.15
IUPAC Name1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene
SMILESFc1cc(F)c(F)c([B-]23Oc4ccc[n+](c4O2)[B-]2(c4cc(F)cc(F)c4F)Oc4ccc[n+](c4O2)[B-]2(c4cc(F)cc(F)c4F)Oc4ccc[n+](c4O2)[B-]2(c4cc(F)cc(F)c4F)Oc4ccc[n+]3c4O2)c1
InChIInChI=1S/C44H20B4F12N4O8/c49-21-13-25(37(57)29(53)17-21)45-61-9-1-5-33-41(61)69-46(65-33,26-14-22(50)18-30(54)38(26)58)62-10-3-7-35-43(62)71-48(67-35,28-16-24(52)20-32(56)40(28)60)64-12-4-8-36-44(64)72-47(68-36,27-15-23(51)19-31(55)39(27)59)63-11-2-6-34(66-45)42(63)70-45/h1-20H
InChIKeyIZEFESNIZBDSLK-UHFFFAOYSA-N
XLogP3.48
TPSA89.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001003.89
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene?
The IUPAC name of 1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene (CID 11193988) is 1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene.
What is the SMILES notation for 1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene?
The canonical SMILES for 1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene is Fc1cc(F)c(F)c([B-]23Oc4ccc[n+](c4O2)[B-]2(c4cc(F)cc(F)c4F)Oc4ccc[n+](c4O2)[B-]2(c4cc(F)cc(F)c4F)Oc4ccc[n+](c4O2)[B-]2(c4cc(F)cc(F)c4F)Oc4ccc[n+]3c4O2)c1.
What is the InChIKey of 1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene?
The InChIKey is IZEFESNIZBDSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20B4F12N4O8/c49-21-13-25(37(57)29(53)17-21)45-61-9-1-5-33-41(61)69-46(65-33,26-14-22(50)18-30(54)38(26)58)62-10-3-7-35-43(62)71-48(67-35,28-16-24(52)20-32(56)40(28)60)64-12-4-8-36-44(64)72-47(68-36,27-15-23(51)19-31(55)39(27)59)63-11-2-6-34(66-45)42(63)70-45/h1-20H.
What are the key properties of 1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene?
1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene has a molecular weight of 1003.89 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,17,25-tetrakis(2,3,5-trifluorophenyl)-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2,4,6,10,12,14,18,20,22,26,28,30-dodecaene is sourced from PubChem (CID 11193988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).