cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate

C74H64BCl2CoF24N6O2 — CID 146013909

IUPACcobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate
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.N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.O.O.[Cl-].[Cl-].[Co+3]
InChIInChI=1S/C32H12BF24.3C14H16N2.2ClH.Co.2H2O/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;3*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;;;/h1-12H;3*1-10,13-14H,15-16H2;2*1H;;2*1H2/q-1;;;;;;+3;;/p-2/t;3*13-,14-;;;;;/m.000...../s1
InChIKeyGNEZPJCKVZXZAQ-NJUMHRMVSA-L
MW1665.97 g/mol
LogP10.73
Rot. Bonds13

About cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate

cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate (PubChem CID 146013909) has the molecular formula C74H64BCl2CoF24N6O2 and a molecular weight of 1665.97 g/mol. Its IUPAC name is cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate.

Molecular Properties

Compound Namecobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate
PubChem CID146013909
Molecular FormulaC74H64BCl2CoF24N6O2
Molecular Weight1665.97 g/mol
Exact Mass1664.35
IUPAC Namecobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate
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.N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.O.O.[Cl-].[Cl-].[Co+3]
InChIInChI=1S/C32H12BF24.3C14H16N2.2ClH.Co.2H2O/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;3*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;;;/h1-12H;3*1-10,13-14H,15-16H2;2*1H;;2*1H2/q-1;;;;;;+3;;/p-2/t;3*13-,14-;;;;;/m.000...../s1
InChIKeyGNEZPJCKVZXZAQ-NJUMHRMVSA-L
XLogP10.73
TPSA219.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.97
LogP ≤ 510.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate with MolForge

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Related Compounds

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CID 140670256
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
CID 87498382
cobalt(3+);tris(ethane-1,2-diamine);tris(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);tetradecahydrate
CID 24938695
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
1-phenylethylbenzene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
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tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium
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2-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanol
CID 115350271
[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
CID 158071120
dimethyl-(2-sulfanylphenoxy)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
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N-(2-amino-1,2-diphenylethyl)-1-[3,5-bis(trifluoromethyl)phenyl]methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate?
The IUPAC name of cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate (CID 146013909) is cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate.
What is the SMILES notation for cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate?
The canonical SMILES for cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate 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.N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.O.O.[Cl-].[Cl-].[Co+3].
What is the InChIKey of cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate?
The InChIKey is GNEZPJCKVZXZAQ-NJUMHRMVSA-L. The full InChI is InChI=1S/C32H12BF24.3C14H16N2.2ClH.Co.2H2O/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;3*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;;;/h1-12H;3*1-10,13-14H,15-16H2;2*1H;;2*1H2/q-1;;;;;;+3;;/p-2/t;3*13-,14-;;;;;/m.000...../s1.
What are the key properties of cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate?
cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate has a molecular weight of 1665.97 g/mol, XLogP of 10.73, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);tris((1S,2S)-1,2-diphenylethane-1,2-diamine);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dichloride;dihydrate is sourced from PubChem (CID 146013909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).