dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate

C56H55Cl2Cu2N6O14P — CID 139181145

IUPACdicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate
SMILESCC#N.CC#N.O.O=P([O-])(Oc1ccccc1)Oc1ccccc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].c1ccc(CN2Cc3ccccc3-c3ccccc3C2)nc1.c1ccc(CN2Cc3ccccc3-c3ccccc3C2)nc1
InChIInChI=1S/2C20H18N2.C12H11O4P.2C2H3N.2ClHO4.2Cu.2H2O/c2*1-3-10-19-16(7-1)13-22(15-18-9-5-6-12-21-18)14-17-8-2-4-11-20(17)19;13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2*1-2-3;2*2-1(3,4)5;;;;/h2*1-12H,13-15H2;1-10H,(H,13,14);2*1H3;2*(H,2,3,4,5);;;2*1H2/q;;;;;;;2*+2;;/p-4
InChIKeyBXEVRXOFPMNEGI-UHFFFAOYSA-J
MW1265.06 g/mol
LogP1.68
Rot. Bonds8

About dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate

dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate (PubChem CID 139181145) has the molecular formula C56H55Cl2Cu2N6O14P and a molecular weight of 1265.06 g/mol. Its IUPAC name is dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate.

Molecular Properties

Compound Namedicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate
PubChem CID139181145
Molecular FormulaC56H55Cl2Cu2N6O14P
Molecular Weight1265.06 g/mol
Exact Mass1262.15
IUPAC Namedicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate
SMILESCC#N.CC#N.O.O=P([O-])(Oc1ccccc1)Oc1ccccc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].c1ccc(CN2Cc3ccccc3-c3ccccc3C2)nc1.c1ccc(CN2Cc3ccccc3-c3ccccc3C2)nc1
InChIInChI=1S/2C20H18N2.C12H11O4P.2C2H3N.2ClHO4.2Cu.2H2O/c2*1-3-10-19-16(7-1)13-22(15-18-9-5-6-12-21-18)14-17-8-2-4-11-20(17)19;13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2*1-2-3;2*2-1(3,4)5;;;;/h2*1-12H,13-15H2;1-10H,(H,13,14);2*1H3;2*(H,2,3,4,5);;;2*1H2/q;;;;;;;2*+2;;/p-4
InChIKeyBXEVRXOFPMNEGI-UHFFFAOYSA-J
XLogP1.68
TPSA384.41 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.06
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate?
The IUPAC name of dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate (CID 139181145) is dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate.
What is the SMILES notation for dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate?
The canonical SMILES for dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate is CC#N.CC#N.O.O=P([O-])(Oc1ccccc1)Oc1ccccc1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].c1ccc(CN2Cc3ccccc3-c3ccccc3C2)nc1.c1ccc(CN2Cc3ccccc3-c3ccccc3C2)nc1.
What is the InChIKey of dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate?
The InChIKey is BXEVRXOFPMNEGI-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H18N2.C12H11O4P.2C2H3N.2ClHO4.2Cu.2H2O/c2*1-3-10-19-16(7-1)13-22(15-18-9-5-6-12-21-18)14-17-8-2-4-11-20(17)19;13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2*1-2-3;2*2-1(3,4)5;;;;/h2*1-12H,13-15H2;1-10H,(H,13,14);2*1H3;2*(H,2,3,4,5);;;2*1H2/q;;;;;;;2*+2;;/p-4.
What are the key properties of dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate?
dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate has a molecular weight of 1265.06 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(acetonitrile);diphenyl phosphate;bis(6-(pyridin-2-ylmethyl)-5,7-dihydrobenzo[d][2]benzazepine);hydroxide;diperchlorate;hydrate is sourced from PubChem (CID 139181145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).