dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate

C45H44Cl2Cu2N10S4 — CID 139083447

IUPACdicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate
SMILESCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1.Cc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1.ClCCl.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C20H21N3.CH2Cl2.4CNS.2Cu/c2*1-17-8-10-18(11-9-17)14-23(15-19-6-2-4-12-21-19)16-20-7-3-5-13-22-20;5*2-1-3;;/h2*2-13H,14-16H2,1H3;1H2;;;;;;/q;;;4*-1;2*+2
InChIKeyCKTTVFVSDWBYAH-UHFFFAOYSA-N
MW1051.18 g/mol
LogP12.03
Rot. Bonds12

About dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate

dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate (PubChem CID 139083447) has the molecular formula C45H44Cl2Cu2N10S4 and a molecular weight of 1051.18 g/mol. Its IUPAC name is dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate.

Molecular Properties

Compound Namedicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate
PubChem CID139083447
Molecular FormulaC45H44Cl2Cu2N10S4
Molecular Weight1051.18 g/mol
Exact Mass1048.06
IUPAC Namedicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate
SMILESCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1.Cc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1.ClCCl.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C20H21N3.CH2Cl2.4CNS.2Cu/c2*1-17-8-10-18(11-9-17)14-23(15-19-6-2-4-12-21-19)16-20-7-3-5-13-22-20;5*2-1-3;;/h2*2-13H,14-16H2,1H3;1H2;;;;;;/q;;;4*-1;2*+2
InChIKeyCKTTVFVSDWBYAH-UHFFFAOYSA-N
XLogP12.03
TPSA147.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.18
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,6-Dipyridin-2-ylpyridine;2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;tetrakis(iridium(3+));4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine;4-(trifluoromethyl)-2,6-bis[4-(trifluoromethyl)-2-pyridinyl]pyridine;dodecacyanide
CID 157271142
Bis(4-[4-(chloromethyl)phenyl]-2,6-dipyridin-2-ylpyridine);iron(2+);ditetrafluoroborate
CID 139043754
Di-mu-hydroxo-bis{[bis(6-methyl-2-pyridylmethyl)(2-phenylethyl)amine-kappa^3^N',N'',N''']copper(II)} bis(perchlorate)
CID 139060142
bis[4'-(p-tolyl)-2,2':6',2''-terpyridine]iridium(III) tris(hexafluorophosphate) acetonitrile disolvate
CID 139060868
Bis(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')copper(II) bis(tetrafluoroborate)
CID 139069361
Bis[4'-(4-methylphenyl)-2,2':6',2''-terpyridine-kappa^3^N,N', N'']manganese(II) bis(perchlorate)
CID 139072923
Bis[4'-(4-cyanophenyl)-2,2':6',2''-terpyridine]cobalt(II) dichloride
CID 139077736
zinc;tris(acetonitrile);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;diperchlorate
CID 139130853
dicopper;bis(acetonitrile);1-[6-[4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraperchlorate
CID 139130879
Iron(2+);bis(4-phenyl-2,6-dipyridin-2-ylpyridine);dichloride;decahydrate
CID 139145220
Dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate
CID 139149068
Tetrakis(dichloromethane);bis(2,6-dipyridin-2-ylpyridine);ruthenium(2+);dichloride
CID 139149679

Frequently Asked Questions

What is the IUPAC name of dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate?
The IUPAC name of dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate (CID 139083447) is dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate.
What is the SMILES notation for dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate?
The canonical SMILES for dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate is Cc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1.Cc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1.ClCCl.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.
What is the InChIKey of dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate?
The InChIKey is CKTTVFVSDWBYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21N3.CH2Cl2.4CNS.2Cu/c2*1-17-8-10-18(11-9-17)14-23(15-19-6-2-4-12-21-19)16-20-7-3-5-13-22-20;5*2-1-3;;/h2*2-13H,14-16H2,1H3;1H2;;;;;;/q;;;4*-1;2*+2.
What are the key properties of dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate?
dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate has a molecular weight of 1051.18 g/mol, XLogP of 12.03, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;dichloromethane;bis(1-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraisothiocyanate is sourced from PubChem (CID 139083447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).