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

C45H10BF30N6- — CID 139137023

IUPACtris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide
SMILESFc1c(F)c(F)c2c(c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2[BH-](n2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(F)c(F)c(F)c(F)c32)n2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(F)c(F)c(F)c(F)c32)c1F
InChIInChI=1S/C45H10BF30N6/c47-22-19-34(10-1-13(40(59,60)61)7-14(2-10)41(62,63)64)77-80(37(19)31(56)28(53)25(22)50)46(81-38-20(23(48)26(51)29(54)32(38)57)35(78-81)11-3-15(42(65,66)67)8-16(4-11)43(68,69)70)82-39-21(24(49)27(52)30(55)33(39)58)36(79-82)12-5-17(44(71,72)73)9-18(6-12)45(74,75)76/h1-9,46H/q-1
InChIKeyRGSUUBDDFGOASN-UHFFFAOYSA-N
MW1215.37 g/mol
LogP16.18
Rot. Bonds6

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

tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide (PubChem CID 139137023) has the molecular formula C45H10BF30N6- and a molecular weight of 1215.37 g/mol. Its IUPAC name is tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide.

Molecular Properties

Compound Nametris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide
PubChem CID139137023
Molecular FormulaC45H10BF30N6-
Molecular Weight1215.37 g/mol
Exact Mass1215.06
IUPAC Nametris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide
SMILESFc1c(F)c(F)c2c(c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2[BH-](n2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(F)c(F)c(F)c(F)c32)n2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(F)c(F)c(F)c(F)c32)c1F
InChIInChI=1S/C45H10BF30N6/c47-22-19-34(10-1-13(40(59,60)61)7-14(2-10)41(62,63)64)77-80(37(19)31(56)28(53)25(22)50)46(81-38-20(23(48)26(51)29(54)32(38)57)35(78-81)11-3-15(42(65,66)67)8-16(4-11)43(68,69)70)82-39-21(24(49)27(52)30(55)33(39)58)36(79-82)12-5-17(44(71,72)73)9-18(6-12)45(74,75)76/h1-9,46H/q-1
InChIKeyRGSUUBDDFGOASN-UHFFFAOYSA-N
XLogP16.18
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.37
LogP ≤ 516.18
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

9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene
CID 166974251
1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
CID 22975209
methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,2,3,4,5-pentafluorobenzene
CID 158369663
2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)pyridine
CID 169072353
4-fluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine
CID 130334912
4-[3,5-bis(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole
CID 102168707
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
actinium;1-[3,5-bis(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol
CID 22950157
2-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazole
CID 157083559
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 118492024
[3,5-bis(trifluoromethyl)phenyl]-trimethylstannane
CID 14523014
bis[3,5-bis(trifluoromethyl)phenyl]-dimethylstannane
CID 171930237

Frequently Asked Questions

What is the IUPAC name of tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide?
The IUPAC name of tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide (CID 139137023) is tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide.
What is the SMILES notation for tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide?
The canonical SMILES for tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide is Fc1c(F)c(F)c2c(c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2[BH-](n2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(F)c(F)c(F)c(F)c32)n2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(F)c(F)c(F)c(F)c32)c1F.
What is the InChIKey of tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide?
The InChIKey is RGSUUBDDFGOASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H10BF30N6/c47-22-19-34(10-1-13(40(59,60)61)7-14(2-10)41(62,63)64)77-80(37(19)31(56)28(53)25(22)50)46(81-38-20(23(48)26(51)29(54)32(38)57)35(78-81)11-3-15(42(65,66)67)8-16(4-11)43(68,69)70)82-39-21(24(49)27(52)30(55)33(39)58)36(79-82)12-5-17(44(71,72)73)9-18(6-12)45(74,75)76/h1-9,46H/q-1.
What are the key properties of tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide?
tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide has a molecular weight of 1215.37 g/mol, XLogP of 16.18, 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-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide is sourced from PubChem (CID 139137023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).