dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate

C66H58Cl2Cu2N12O8 — CID 139140080

IUPACdicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate
SMILESC1=C([N-]c2ccccc2)/C(=N/c2ccccc2)C=C([N-]c2ccccc2)/C1=N/c1ccccc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C30H22N4.2C18H18N4.2ClHO4.2Cu/c1-5-13-23(14-6-1)31-27-21-29(33-25-17-9-3-10-18-25)30(34-26-19-11-4-12-20-26)22-28(27)32-24-15-7-2-8-16-24;2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;2*2-1(3,4)5;;/h1-22H;2*1-12H,13-15H2;2*(H,2,3,4,5);;/q-2;;;;;2*+2/p-2/b31-27+,34-30+;;;;;;
InChIKeyNCUKHBDLEMDSLS-ZWVJTTMMSA-L
MW1345.26 g/mol
LogP5.36
Rot. Bonds18

About dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate

dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate (PubChem CID 139140080) has the molecular formula C66H58Cl2Cu2N12O8 and a molecular weight of 1345.26 g/mol. Its IUPAC name is dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate.

Molecular Properties

Compound Namedicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate
PubChem CID139140080
Molecular FormulaC66H58Cl2Cu2N12O8
Molecular Weight1345.26 g/mol
Exact Mass1342.25
IUPAC Namedicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate
SMILESC1=C([N-]c2ccccc2)/C(=N/c2ccccc2)C=C([N-]c2ccccc2)/C1=N/c1ccccc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C30H22N4.2C18H18N4.2ClHO4.2Cu/c1-5-13-23(14-6-1)31-27-21-29(33-25-17-9-3-10-18-25)30(34-26-19-11-4-12-20-26)22-28(27)32-24-15-7-2-8-16-24;2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;2*2-1(3,4)5;;/h1-22H;2*1-12H,13-15H2;2*(H,2,3,4,5);;/q-2;;;;;2*+2/p-2/b31-27+,34-30+;;;;;;
InChIKeyNCUKHBDLEMDSLS-ZWVJTTMMSA-L
XLogP5.36
TPSA321.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.26
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate?
The IUPAC name of dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate (CID 139140080) is dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate.
What is the SMILES notation for dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate?
The canonical SMILES for dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate is C1=C([N-]c2ccccc2)/C(=N/c2ccccc2)C=C([N-]c2ccccc2)/C1=N/c1ccccc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate?
The InChIKey is NCUKHBDLEMDSLS-ZWVJTTMMSA-L. The full InChI is InChI=1S/C30H22N4.2C18H18N4.2ClHO4.2Cu/c1-5-13-23(14-6-1)31-27-21-29(33-25-17-9-3-10-18-25)30(34-26-19-11-4-12-20-26)22-28(27)32-24-15-7-2-8-16-24;2*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;2*2-1(3,4)5;;/h1-22H;2*1-12H,13-15H2;2*(H,2,3,4,5);;/q-2;;;;;2*+2/p-2/b31-27+,34-30+;;;;;;.
What are the key properties of dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate?
dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate has a molecular weight of 1345.26 g/mol, XLogP of 5.36, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;phenyl-[4-phenylazanidyl-3,6-bis(phenylimino)cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);diperchlorate is sourced from PubChem (CID 139140080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).