bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+)

C26H2BF18N4Tl — CID 139137015

IUPACbis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+)
SMILESFc1c(F)c(F)c(-c2c3c(F)c(F)c(F)c(F)c3nn2[BH2-]n2nc3c(F)c(F)c(F)c(F)c3c2-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Tl+]
InChIInChI=1S/C26H2BF18N4.Tl/c28-5-1(6(29)12(35)17(40)11(5)34)25-3-9(32)15(38)19(42)21(44)23(3)46-48(25)27-49-26(2-7(30)13(36)18(41)14(37)8(2)31)4-10(33)16(39)20(43)22(45)24(4)47-49;/h27H2;/q-1;+1
InChIKeyGMOCTRJTCLYNHB-UHFFFAOYSA-N
MW927.49 g/mol
LogP7.24
Rot. Bonds4

About bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+)

bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+) (PubChem CID 139137015) has the molecular formula C26H2BF18N4Tl and a molecular weight of 927.49 g/mol. Its IUPAC name is bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+).

Molecular Properties

Compound Namebis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+)
PubChem CID139137015
Molecular FormulaC26H2BF18N4Tl
Molecular Weight927.49 g/mol
Exact Mass927.98
IUPAC Namebis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+)
SMILESFc1c(F)c(F)c(-c2c3c(F)c(F)c(F)c(F)c3nn2[BH2-]n2nc3c(F)c(F)c(F)c(F)c3c2-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Tl+]
InChIInChI=1S/C26H2BF18N4.Tl/c28-5-1(6(29)12(35)17(40)11(5)34)25-3-9(32)15(38)19(42)21(44)23(3)46-48(25)27-49-26(2-7(30)13(36)18(41)14(37)8(2)31)4-10(33)16(39)20(43)22(45)24(4)47-49;/h27H2;/q-1;+1
InChIKeyGMOCTRJTCLYNHB-UHFFFAOYSA-N
XLogP7.24
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.49
LogP ≤ 57.24
H-Bond Donors ≤ 50
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+)?
The IUPAC name of bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+) (CID 139137015) is bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+).
What is the SMILES notation for bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+)?
The canonical SMILES for bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+) is Fc1c(F)c(F)c(-c2c3c(F)c(F)c(F)c(F)c3nn2[BH2-]n2nc3c(F)c(F)c(F)c(F)c3c2-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Tl+].
What is the InChIKey of bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+)?
The InChIKey is GMOCTRJTCLYNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H2BF18N4.Tl/c28-5-1(6(29)12(35)17(40)11(5)34)25-3-9(32)15(38)19(42)21(44)23(3)46-48(25)27-49-26(2-7(30)13(36)18(41)14(37)8(2)31)4-10(33)16(39)20(43)22(45)24(4)47-49;/h27H2;/q-1;+1.
What are the key properties of bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+)?
bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+) has a molecular weight of 927.49 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4,5,6,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)indazol-2-yl]boranuide;thallium(1+) is sourced from PubChem (CID 139137015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).