isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C41H20BF24N — CID 139740419

IUPACisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc2c[nH+]ccc2c1
InChIInChI=1S/C32H12BF24.C9H7N/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-9-7-10-6-5-8(9)3-1/h1-12H;1-7H/q-1;/p+1
InChIKeyPSXIAOKNHPNIAD-UHFFFAOYSA-O
MW993.38 g/mol
LogP12.87
Rot. Bonds4

About isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740419) has the molecular formula C41H20BF24N and a molecular weight of 993.38 g/mol. Its IUPAC name is isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Nameisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139740419
Molecular FormulaC41H20BF24N
Molecular Weight993.38 g/mol
Exact Mass993.13
IUPAC Nameisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc2c[nH+]ccc2c1
InChIInChI=1S/C32H12BF24.C9H7N/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-9-7-10-6-5-8(9)3-1/h1-12H;1-7H/q-1;/p+1
InChIKeyPSXIAOKNHPNIAD-UHFFFAOYSA-O
XLogP12.87
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.38
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
CID 87498382
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943
1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 18783224
cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate
CID 146013909
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;2-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-2-ium
CID 139740039
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium
CID 139748315
2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740549
[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
CID 158071120
3-naphthalen-2-yloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744180
dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727247

Frequently Asked Questions

What is the IUPAC name of isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740419) is isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc2c[nH+]ccc2c1.
What is the InChIKey of isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is PSXIAOKNHPNIAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C9H7N/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-9-7-10-6-5-8(9)3-1/h1-12H;1-7H/q-1;/p+1.
What are the key properties of isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 993.38 g/mol, XLogP of 12.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).