bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate

C52H58Cl4F4N4O — CID 139086680

IUPACbis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate
SMILESFc1ccc(C(c2ccc(F)cc2)[NH+]2CC[NH+](C/C=C\c3ccccc3)CC2)cc1.Fc1ccc(C(c2ccc(F)cc2)[NH+]2CC[NH+](C/C=C\c3ccccc3)CC2)cc1.O.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C26H26F2N2.4ClH.H2O/c2*27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;;;;;/h2*1-15,26H,16-20H2;4*1H;1H2/b2*7-4-;;;;;
InChIKeyGSYVRXPYMRHAFT-LOSNHZQTSA-N
MW972.87 g/mol
LogP-7.71
Rot. Bonds12

About bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate

bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate (PubChem CID 139086680) has the molecular formula C52H58Cl4F4N4O and a molecular weight of 972.87 g/mol. Its IUPAC name is bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate.

Molecular Properties

Compound Namebis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate
PubChem CID139086680
Molecular FormulaC52H58Cl4F4N4O
Molecular Weight972.87 g/mol
Exact Mass970.33
IUPAC Namebis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate
SMILESFc1ccc(C(c2ccc(F)cc2)[NH+]2CC[NH+](C/C=C\c3ccccc3)CC2)cc1.Fc1ccc(C(c2ccc(F)cc2)[NH+]2CC[NH+](C/C=C\c3ccccc3)CC2)cc1.O.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C26H26F2N2.4ClH.H2O/c2*27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;;;;;/h2*1-15,26H,16-20H2;4*1H;1H2/b2*7-4-;;;;;
InChIKeyGSYVRXPYMRHAFT-LOSNHZQTSA-N
XLogP-7.71
TPSA49.26 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500972.87
LogP ≤ 5-7.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate?
The IUPAC name of bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate (CID 139086680) is bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate.
What is the SMILES notation for bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate?
The canonical SMILES for bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate is Fc1ccc(C(c2ccc(F)cc2)[NH+]2CC[NH+](C/C=C\c3ccccc3)CC2)cc1.Fc1ccc(C(c2ccc(F)cc2)[NH+]2CC[NH+](C/C=C\c3ccccc3)CC2)cc1.O.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate?
The InChIKey is GSYVRXPYMRHAFT-LOSNHZQTSA-N. The full InChI is InChI=1S/2C26H26F2N2.4ClH.H2O/c2*27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;;;;;/h2*1-15,26H,16-20H2;4*1H;1H2/b2*7-4-;;;;;.
What are the key properties of bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate?
bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate has a molecular weight of 972.87 g/mol, XLogP of -7.71, 12 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate is sourced from PubChem (CID 139086680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).