thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide

C39H16BF12N6Tl — CID 139137018

IUPACthallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide
SMILESFc1c(F)c(F)c2c(c(-c3ccccc3)nn2[BH-](n2nc(-c3ccccc3)c3c(F)c(F)c(F)c(F)c32)n2nc(-c3ccccc3)c3c(F)c(F)c(F)c(F)c32)c1F.[Tl+]
InChIInChI=1S/C39H16BF12N6.Tl/c41-22-19-34(16-10-4-1-5-11-16)53-56(37(19)31(50)28(47)25(22)44)40(57-38-20(23(42)26(45)29(48)32(38)51)35(54-57)17-12-6-2-7-13-17)58-39-21(24(43)27(46)30(49)33(39)52)36(55-58)18-14-8-3-9-15-18;/h1-15,40H;/q-1;+1
InChIKeyMSXUCNIHFCIQEF-UHFFFAOYSA-N
MW1011.77 g/mol
LogP9.69
Rot. Bonds6

About thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide

thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide (PubChem CID 139137018) has the molecular formula C39H16BF12N6Tl and a molecular weight of 1011.77 g/mol. Its IUPAC name is thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide.

Molecular Properties

Compound Namethallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide
PubChem CID139137018
Molecular FormulaC39H16BF12N6Tl
Molecular Weight1011.77 g/mol
Exact Mass1012.11
IUPAC Namethallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide
SMILESFc1c(F)c(F)c2c(c(-c3ccccc3)nn2[BH-](n2nc(-c3ccccc3)c3c(F)c(F)c(F)c(F)c32)n2nc(-c3ccccc3)c3c(F)c(F)c(F)c(F)c32)c1F.[Tl+]
InChIInChI=1S/C39H16BF12N6.Tl/c41-22-19-34(16-10-4-1-5-11-16)53-56(37(19)31(50)28(47)25(22)44)40(57-38-20(23(42)26(45)29(48)32(38)51)35(54-57)17-12-6-2-7-13-17)58-39-21(24(43)27(46)30(49)33(39)52)36(55-58)18-14-8-3-9-15-18;/h1-15,40H;/q-1;+1
InChIKeyMSXUCNIHFCIQEF-UHFFFAOYSA-N
XLogP9.69
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.77
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide
CID 139137022
Copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
CID 139167636
Tris(3,5-bis[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-ide);tris(gold(1+))
CID 168349906
Tris(3,5-diphenylpyrazol-1-yl)borane
CID 91278876
CID 147724003
CID 147724003
CID 153305886
CID 153305886
1-Bis(3-cyano-5,6-difluoroindazol-1-yl)boranyl-5,6-difluoroindazole-3-carbonitrile
CID 173844365
Tris[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-1-yl]borane
CID 173844366
[3-(1,1-Difluoroethyl)-4,5,6,7-tetrafluoroindazol-1-yl]-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane
CID 174150712
(4,5,6,7-Tetrafluoro-3-methylindazol-1-yl)-bis[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]borane
CID 174150713
Bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+)
CID 139137015
CID 139137017
CID 139137017

Frequently Asked Questions

What is the IUPAC name of thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide?
The IUPAC name of thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide (CID 139137018) is thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide.
What is the SMILES notation for thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide?
The canonical SMILES for thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide is Fc1c(F)c(F)c2c(c(-c3ccccc3)nn2[BH-](n2nc(-c3ccccc3)c3c(F)c(F)c(F)c(F)c32)n2nc(-c3ccccc3)c3c(F)c(F)c(F)c(F)c32)c1F.[Tl+].
What is the InChIKey of thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide?
The InChIKey is MSXUCNIHFCIQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H16BF12N6.Tl/c41-22-19-34(16-10-4-1-5-11-16)53-56(37(19)31(50)28(47)25(22)44)40(57-38-20(23(42)26(45)29(48)32(38)51)35(54-57)17-12-6-2-7-13-17)58-39-21(24(43)27(46)30(49)33(39)52)36(55-58)18-14-8-3-9-15-18;/h1-15,40H;/q-1;+1.
What are the key properties of thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide?
thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide has a molecular weight of 1011.77 g/mol, XLogP of 9.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thallium(1+);tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide is sourced from PubChem (CID 139137018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).