tris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide

C45H28BF12N6- — CID 139137021

IUPACtris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide
SMILESCc1cc(C)cc(-c2nn([BH-](n3nc(-c4cc(C)cc(C)c4)c4c(F)c(F)c(F)c(F)c43)n3nc(-c4cc(C)cc(C)c4)c4c(F)c(F)c(F)c(F)c43)c3c(F)c(F)c(F)c(F)c23)c1
InChIInChI=1S/C45H28BF12N6/c1-16-7-17(2)11-22(10-16)40-25-28(47)31(50)34(53)37(56)43(25)62(59-40)46(63-44-26(29(48)32(51)35(54)38(44)57)41(60-63)23-12-18(3)8-19(4)13-23)64-45-27(30(49)33(52)36(55)39(45)58)42(61-64)24-14-20(5)9-21(6)15-24/h7-15,46H,1-6H3/q-1
InChIKeyVTTILXVEUOEYLQ-UHFFFAOYSA-N
MW891.55 g/mol
LogP11.92
Rot. Bonds6

About tris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide

tris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide (PubChem CID 139137021) has the molecular formula C45H28BF12N6- and a molecular weight of 891.55 g/mol. Its IUPAC name is tris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide.

Molecular Properties

Compound Nametris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide
PubChem CID139137021
Molecular FormulaC45H28BF12N6-
Molecular Weight891.55 g/mol
Exact Mass891.23
IUPAC Nametris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide
SMILESCc1cc(C)cc(-c2nn([BH-](n3nc(-c4cc(C)cc(C)c4)c4c(F)c(F)c(F)c(F)c43)n3nc(-c4cc(C)cc(C)c4)c4c(F)c(F)c(F)c(F)c43)c3c(F)c(F)c(F)c(F)c23)c1
InChIInChI=1S/C45H28BF12N6/c1-16-7-17(2)11-22(10-16)40-25-28(47)31(50)34(53)37(56)43(25)62(59-40)46(63-44-26(29(48)32(51)35(54)38(44)57)41(60-63)23-12-18(3)8-19(4)13-23)64-45-27(30(49)33(52)36(55)39(45)58)42(61-64)24-14-20(5)9-21(6)15-24/h7-15,46H,1-6H3/q-1
InChIKeyVTTILXVEUOEYLQ-UHFFFAOYSA-N
XLogP11.92
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.55
LogP ≤ 511.92
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[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide?
The IUPAC name of tris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide (CID 139137021) is tris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide.
What is the SMILES notation for tris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide?
The canonical SMILES for tris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide is Cc1cc(C)cc(-c2nn([BH-](n3nc(-c4cc(C)cc(C)c4)c4c(F)c(F)c(F)c(F)c43)n3nc(-c4cc(C)cc(C)c4)c4c(F)c(F)c(F)c(F)c43)c3c(F)c(F)c(F)c(F)c23)c1.
What is the InChIKey of tris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide?
The InChIKey is VTTILXVEUOEYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28BF12N6/c1-16-7-17(2)11-22(10-16)40-25-28(47)31(50)34(53)37(56)43(25)62(59-40)46(63-44-26(29(48)32(51)35(54)38(44)57)41(60-63)23-12-18(3)8-19(4)13-23)64-45-27(30(49)33(52)36(55)39(45)58)42(61-64)24-14-20(5)9-21(6)15-24/h7-15,46H,1-6H3/q-1.
What are the key properties of tris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide?
tris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide has a molecular weight of 891.55 g/mol, XLogP of 11.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-(3,5-dimethylphenyl)-4,5,6,7-tetrafluoroindazol-1-yl]boranuide is sourced from PubChem (CID 139137021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).