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

C39H16BF12N6- — CID 139137019

IUPACtris(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
InChIInChI=1S/C39H16BF12N6/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
InChIKeyBXSNMLWCLCALKP-UHFFFAOYSA-N
MW807.39 g/mol
LogP10.07
Rot. Bonds6

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

tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide (PubChem CID 139137019) has the molecular formula C39H16BF12N6- and a molecular weight of 807.39 g/mol. Its IUPAC name is tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide.

Molecular Properties

Compound Nametris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide
PubChem CID139137019
Molecular FormulaC39H16BF12N6-
Molecular Weight807.39 g/mol
Exact Mass807.13
IUPAC Nametris(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
InChIInChI=1S/C39H16BF12N6/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
InChIKeyBXSNMLWCLCALKP-UHFFFAOYSA-N
XLogP10.07
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.39
LogP ≤ 510.07
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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Frequently Asked Questions

What is the IUPAC name of tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide?
The IUPAC name of tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide (CID 139137019) is tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide.
What is the SMILES notation for tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide?
The canonical SMILES for 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.
What is the InChIKey of tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide?
The InChIKey is BXSNMLWCLCALKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H16BF12N6/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.
What are the key properties of tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide?
tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide has a molecular weight of 807.39 g/mol, XLogP of 10.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4,5,6,7-tetrafluoro-3-phenylindazol-1-yl)boranuide is sourced from PubChem (CID 139137019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).