bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate)

C76H86Cl4Cu2F6N6O6S2 — CID 139129768

IUPACbis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.ClCCl.ClCCl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+].c1ccc(CN(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccccc2)cc1.c1ccc(CN(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/2C34H38N2.2C2H3N.2CH2Cl2.2CHF3O3S.2Cu/c2*1-5-15-29(16-6-1)25-35(26-30-17-7-2-8-18-30)33-23-13-14-24-34(33)36(27-31-19-9-3-10-20-31)28-32-21-11-4-12-22-32;2*1-2-3;2*2-1-3;2*2-1(3,4)8(5,6)7;;/h2*1-12,15-22,33-34H,13-14,23-28H2;2*1H3;2*1H2;2*(H,5,6,7);;/q;;;;;;;;2*+1/p-2/t2*33-,34-;;;;;;;;/m11......../s1
InChIKeyXIZUEARSXPYLLP-UFYLNNLOSA-L
MW1626.59 g/mol
LogP19.41
Rot. Bonds20

About bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate)

bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate) (PubChem CID 139129768) has the molecular formula C76H86Cl4Cu2F6N6O6S2 and a molecular weight of 1626.59 g/mol. Its IUPAC name is bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate)
PubChem CID139129768
Molecular FormulaC76H86Cl4Cu2F6N6O6S2
Molecular Weight1626.59 g/mol
Exact Mass1622.33
IUPAC Namebis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.ClCCl.ClCCl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+].c1ccc(CN(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccccc2)cc1.c1ccc(CN(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/2C34H38N2.2C2H3N.2CH2Cl2.2CHF3O3S.2Cu/c2*1-5-15-29(16-6-1)25-35(26-30-17-7-2-8-18-30)33-23-13-14-24-34(33)36(27-31-19-9-3-10-20-31)28-32-21-11-4-12-22-32;2*1-2-3;2*2-1-3;2*2-1(3,4)8(5,6)7;;/h2*1-12,15-22,33-34H,13-14,23-28H2;2*1H3;2*1H2;2*(H,5,6,7);;/q;;;;;;;;2*+1/p-2/t2*33-,34-;;;;;;;;/m11......../s1
InChIKeyXIZUEARSXPYLLP-UFYLNNLOSA-L
XLogP19.41
TPSA174.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001626.59
LogP ≤ 519.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate) (CID 139129768) is bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate) is CC#N.CC#N.ClCCl.ClCCl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+].c1ccc(CN(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccccc2)cc1.c1ccc(CN(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate)?
The InChIKey is XIZUEARSXPYLLP-UFYLNNLOSA-L. The full InChI is InChI=1S/2C34H38N2.2C2H3N.2CH2Cl2.2CHF3O3S.2Cu/c2*1-5-15-29(16-6-1)25-35(26-30-17-7-2-8-18-30)33-23-13-14-24-34(33)36(27-31-19-9-3-10-20-31)28-32-21-11-4-12-22-32;2*1-2-3;2*2-1-3;2*2-1(3,4)8(5,6)7;;/h2*1-12,15-22,33-34H,13-14,23-28H2;2*1H3;2*1H2;2*(H,5,6,7);;/q;;;;;;;;2*+1/p-2/t2*33-,34-;;;;;;;;/m11......../s1.
What are the key properties of bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate)?
bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate) has a molecular weight of 1626.59 g/mol, XLogP of 19.41, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(copper(1+));bis(dichloromethane);bis(trans-(1R,2R)-1-N,1-N,2-N,2-N-tetrabenzylcyclohexane-1,2-diamine);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139129768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).