bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate

C92H102Cl4F4N6O16 — CID 139147435

IUPACbis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate
SMILESCC#N.CC#N.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/4C21H23ClFNO2.2C2H3N.2C2H2O4/c4*22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;2*1-2-3;2*3-1(4)2(5)6/h4*3-10,26H,1-2,11-15H2;2*1H3;2*(H,3,4)(H,5,6)
InChIKeyBHIIEQBHYBBUQD-UHFFFAOYSA-N
MW1765.66 g/mol
LogP6.07
Rot. Bonds24

About bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate

bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate (PubChem CID 139147435) has the molecular formula C92H102Cl4F4N6O16 and a molecular weight of 1765.66 g/mol. Its IUPAC name is bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate.

Molecular Properties

Compound Namebis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate
PubChem CID139147435
Molecular FormulaC92H102Cl4F4N6O16
Molecular Weight1765.66 g/mol
Exact Mass1762.60
IUPAC Namebis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate
SMILESCC#N.CC#N.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
InChIInChI=1S/4C21H23ClFNO2.2C2H3N.2C2H2O4/c4*22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;2*1-2-3;2*3-1(4)2(5)6/h4*3-10,26H,1-2,11-15H2;2*1H3;2*(H,3,4)(H,5,6)
InChIKeyBHIIEQBHYBBUQD-UHFFFAOYSA-N
XLogP6.07
TPSA375.06 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001765.66
LogP ≤ 56.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate;tetrahydrate
CID 139147434
1-(4-fluorophenyl)-4-(4-methylpiperazine-1,4-diium-1-yl)butan-1-one dichloride
CID 44659495
1-(4-fluorophenyl)-4-piperidin-1-ium-1-ylbutan-1-one chloride
CID 14640
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
4-[3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one
CID 13091268
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 87246802
4-[4-(4-chlorophenyl)-4-trimethylsilyloxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 626648
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] butanedioate
CID 118709159
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-ium-1-yl]propan-1-one
CID 6970584
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] heptanedioate
CID 118709162

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate?
The IUPAC name of bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate (CID 139147435) is bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate.
What is the SMILES notation for bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate?
The canonical SMILES for bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate is CC#N.CC#N.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].
What is the InChIKey of bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate?
The InChIKey is BHIIEQBHYBBUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H23ClFNO2.2C2H3N.2C2H2O4/c4*22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;2*1-2-3;2*3-1(4)2(5)6/h4*3-10,26H,1-2,11-15H2;2*1H3;2*(H,3,4)(H,5,6).
What are the key properties of bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate?
bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate has a molecular weight of 1765.66 g/mol, XLogP of 6.07, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);tetrakis(4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one);oxalate is sourced from PubChem (CID 139147435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).