CID 159995713

C78H133B10F13K5N3O18 — CID 159995713

IUPAC—
SMILESC[C@@H]1CC1[B-](F)(F)F.C[C@@H]1C[C@H]1B(O)O.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1([C@@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.C[C@H]1CC1B(O)O.C[C@H]1CC1[B-](F)(F)F.C[C@H]1CC1[B-](F)(F)F.C[C@H]1C[C@@H]1B(O)O.C[C@H]1C[C@@H]1[B-]12OC(=O)C[N+]1([C@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.C[C@H]1C[C@@H]1[B-]12OC(=O)C[N+]1([C@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.FF.F[B-]F.[H-].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/3C18H28BNO4.3C4H7BF3.3C4H9BO2.BF2.F2.5K.H/c3*1-10-5-14(10)19-20(8-16(21)23-19,9-17(22)24-19)15-7-12-6-13(11(15)2)18(12,3)4;3*1-3-2-4(3)5(6,7)8;3*1-3-2-4(3)5(6)7;2-1-3;1-2;;;;;;/h3*10-15H,5-9H2,1-4H3;3*3-4H,2H2,1H3;3*3-4,6-7H,2H2,1H3;;;;;;;;/q;;;3*-1;;;;-1;;5*+1;-1/t10-,11+,12?,13?,14-,15-,19?,20?;2*10-,11-,12?,13?,14-,15-,19?,20?;4*3-,4?;2*3-,4-;;;;;;;;/m100100010......../s1
InChIKeyUQULZTOEESOYAS-DDSAFFHSSA-N
MW1951.51 g/mol
LogP-0.22
Rot. Bonds12

About CID 159995713

CID 159995713 (PubChem CID 159995713) has the molecular formula C78H133B10F13K5N3O18 and a molecular weight of 1951.51 g/mol.

Molecular Properties

Compound NameCID 159995713
PubChem CID159995713
Molecular FormulaC78H133B10F13K5N3O18
Molecular Weight1951.51 g/mol
Exact Mass1951.85
IUPAC Name—
SMILESC[C@@H]1CC1[B-](F)(F)F.C[C@@H]1C[C@H]1B(O)O.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1([C@@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.C[C@H]1CC1B(O)O.C[C@H]1CC1[B-](F)(F)F.C[C@H]1CC1[B-](F)(F)F.C[C@H]1C[C@@H]1B(O)O.C[C@H]1C[C@@H]1[B-]12OC(=O)C[N+]1([C@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.C[C@H]1C[C@@H]1[B-]12OC(=O)C[N+]1([C@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.FF.F[B-]F.[H-].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/3C18H28BNO4.3C4H7BF3.3C4H9BO2.BF2.F2.5K.H/c3*1-10-5-14(10)19-20(8-16(21)23-19,9-17(22)24-19)15-7-12-6-13(11(15)2)18(12,3)4;3*1-3-2-4(3)5(6,7)8;3*1-3-2-4(3)5(6)7;2-1-3;1-2;;;;;;/h3*10-15H,5-9H2,1-4H3;3*3-4H,2H2,1H3;3*3-4,6-7H,2H2,1H3;;;;;;;;/q;;;3*-1;;;;-1;;5*+1;-1/t10-,11+,12?,13?,14-,15-,19?,20?;2*10-,11-,12?,13?,14-,15-,19?,20?;4*3-,4?;2*3-,4-;;;;;;;;/m100100010......../s1
InChIKeyUQULZTOEESOYAS-DDSAFFHSSA-N
XLogP-0.22
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001951.51
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid
CID 157346929

Frequently Asked Questions

What is the IUPAC name of CID 159995713?
The IUPAC name of CID 159995713 (CID 159995713) is not available.
What is the SMILES notation for CID 159995713?
The canonical SMILES for CID 159995713 is C[C@@H]1CC1[B-](F)(F)F.C[C@@H]1C[C@H]1B(O)O.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1([C@@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.C[C@H]1CC1B(O)O.C[C@H]1CC1[B-](F)(F)F.C[C@H]1CC1[B-](F)(F)F.C[C@H]1C[C@@H]1B(O)O.C[C@H]1C[C@@H]1[B-]12OC(=O)C[N+]1([C@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.C[C@H]1C[C@@H]1[B-]12OC(=O)C[N+]1([C@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.FF.F[B-]F.[H-].[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of CID 159995713?
The InChIKey is UQULZTOEESOYAS-DDSAFFHSSA-N. The full InChI is InChI=1S/3C18H28BNO4.3C4H7BF3.3C4H9BO2.BF2.F2.5K.H/c3*1-10-5-14(10)19-20(8-16(21)23-19,9-17(22)24-19)15-7-12-6-13(11(15)2)18(12,3)4;3*1-3-2-4(3)5(6,7)8;3*1-3-2-4(3)5(6)7;2-1-3;1-2;;;;;;/h3*10-15H,5-9H2,1-4H3;3*3-4H,2H2,1H3;3*3-4,6-7H,2H2,1H3;;;;;;;;/q;;;3*-1;;;;-1;;5*+1;-1/t10-,11+,12?,13?,14-,15-,19?,20?;2*10-,11-,12?,13?,14-,15-,19?,20?;4*3-,4?;2*3-,4-;;;;;;;;/m100100010......../s1.
What are the key properties of CID 159995713?
CID 159995713 has a molecular weight of 1951.51 g/mol, XLogP of -0.22, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159995713 is sourced from PubChem (CID 159995713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).