dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate)

C100H88Cu2F12N8O14S4 — CID 139124244

IUPACdicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate)
SMILESCCOCC.CCOCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].c1ccc(-c2cc3ccccc3c(-c3c(NCc4ccccn4)c(-c4ccccc4)cc4ccccc34)c2NCc2ccccn2)cc1.c1ccc(-c2cc3ccccc3c(-c3c(NCc4ccccn4)c(-c4ccccc4)cc4ccccc34)c2NCc2ccccn2)cc1
InChIInChI=1S/2C44H34N4.2C4H10O.4CHF3O3S.2Cu/c2*1-3-15-31(16-4-1)39-27-33-19-7-9-23-37(33)41(43(39)47-29-35-21-11-13-25-45-35)42-38-24-10-8-20-34(38)28-40(32-17-5-2-6-18-32)44(42)48-30-36-22-12-14-26-46-36;2*1-3-5-4-2;4*2-1(3,4)8(5,6)7;;/h2*1-28,47-48H,29-30H2;2*3-4H2,1-2H3;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4
InChIKeyOFPSHSXQRQISFE-UHFFFAOYSA-J
MW2109.18 g/mol
LogP24.30
Rot. Bonds22

About dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate)

dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate) (PubChem CID 139124244) has the molecular formula C100H88Cu2F12N8O14S4 and a molecular weight of 2109.18 g/mol. Its IUPAC name is dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namedicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate)
PubChem CID139124244
Molecular FormulaC100H88Cu2F12N8O14S4
Molecular Weight2109.18 g/mol
Exact Mass2106.37
IUPAC Namedicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate)
SMILESCCOCC.CCOCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].c1ccc(-c2cc3ccccc3c(-c3c(NCc4ccccn4)c(-c4ccccc4)cc4ccccc34)c2NCc2ccccn2)cc1.c1ccc(-c2cc3ccccc3c(-c3c(NCc4ccccn4)c(-c4ccccc4)cc4ccccc34)c2NCc2ccccn2)cc1
InChIInChI=1S/2C44H34N4.2C4H10O.4CHF3O3S.2Cu/c2*1-3-15-31(16-4-1)39-27-33-19-7-9-23-37(33)41(43(39)47-29-35-21-11-13-25-45-35)42-38-24-10-8-20-34(38)28-40(32-17-5-2-6-18-32)44(42)48-30-36-22-12-14-26-46-36;2*1-3-5-4-2;4*2-1(3,4)8(5,6)7;;/h2*1-28,47-48H,29-30H2;2*3-4H2,1-2H3;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4
InChIKeyOFPSHSXQRQISFE-UHFFFAOYSA-J
XLogP24.30
TPSA346.94 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002109.18
LogP ≤ 524.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate) with MolForge

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Related Compounds

acetonitrile;manganese(2+);3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine;bis(trifluoromethanesulfonate)
CID 139124245
{(R)-N^2^-[(Benzo[h]quinolin-2-yl)methyl]-N^2'^-[(benzo[h]quinolin-2-yl)methylidene]-1,1'-binaphthyl-2,2'-diamine-kappa^4^N,N',N'',N'''}(trifluoromethanesulfonato-kappaO)zinc(II)} trifluoromethanesulfonate dichloromethane 1.5-solvate
CID 168327125
benzene;bis(iron(4+));bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate)
CID 168333358
5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
CID 126738788
5,7,18,20-Tetrakis[2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
CID 173680267

Frequently Asked Questions

What is the IUPAC name of dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate) (CID 139124244) is dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate) is CCOCC.CCOCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].c1ccc(-c2cc3ccccc3c(-c3c(NCc4ccccn4)c(-c4ccccc4)cc4ccccc34)c2NCc2ccccn2)cc1.c1ccc(-c2cc3ccccc3c(-c3c(NCc4ccccn4)c(-c4ccccc4)cc4ccccc34)c2NCc2ccccn2)cc1.
What is the InChIKey of dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate)?
The InChIKey is OFPSHSXQRQISFE-UHFFFAOYSA-J. The full InChI is InChI=1S/2C44H34N4.2C4H10O.4CHF3O3S.2Cu/c2*1-3-15-31(16-4-1)39-27-33-19-7-9-23-37(33)41(43(39)47-29-35-21-11-13-25-45-35)42-38-24-10-8-20-34(38)28-40(32-17-5-2-6-18-32)44(42)48-30-36-22-12-14-26-46-36;2*1-3-5-4-2;4*2-1(3,4)8(5,6)7;;/h2*1-28,47-48H,29-30H2;2*3-4H2,1-2H3;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate)?
dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate) has a molecular weight of 2109.18 g/mol, XLogP of 24.30, 22 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;ethoxyethane;bis(3-phenyl-1-[3-phenyl-2-(pyridin-2-ylmethylamino)naphthalen-1-yl]-N-(pyridin-2-ylmethyl)naphthalen-2-amine);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139124244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).