bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate

C42H42N8O5Re2S2-8 — CID 139160511

IUPACbis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate
SMILESCC#N.CC#N.CC(C)(C/N=C/c1ccccc1[O-])/N=C/c1ccccc1[O-].CC(C)(C/N=C/c1ccccc1[O-])/N=C/c1ccccc1[O-].[N-]=C=S.[N-]=C=S.[O-2].[Re].[Re]
InChIInChI=1S/2C18H20N2O2.2C2H3N.2CNS.O.2Re/c2*1-18(2,20-12-15-8-4-6-10-17(15)22)13-19-11-14-7-3-5-9-16(14)21;2*1-2-3;2*2-1-3;;;/h2*3-12,21-22H,13H2,1-2H3;2*1H3;;;;;/q;;;;2*-1;-2;;/p-4/b2*19-11+,20-12+;;;;;;;
InChIKeyBNVWDVNRYUMODP-RDFHVRLLSA-J
MW1175.40 g/mol
LogP6.55
Rot. Bonds10

About bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate

bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate (PubChem CID 139160511) has the molecular formula C42H42N8O5Re2S2-8 and a molecular weight of 1175.40 g/mol. Its IUPAC name is bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate.

Molecular Properties

Compound Namebis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate
PubChem CID139160511
Molecular FormulaC42H42N8O5Re2S2-8
Molecular Weight1175.40 g/mol
Exact Mass1176.19
IUPAC Namebis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate
SMILESCC#N.CC#N.CC(C)(C/N=C/c1ccccc1[O-])/N=C/c1ccccc1[O-].CC(C)(C/N=C/c1ccccc1[O-])/N=C/c1ccccc1[O-].[N-]=C=S.[N-]=C=S.[O-2].[Re].[Re]
InChIInChI=1S/2C18H20N2O2.2C2H3N.2CNS.O.2Re/c2*1-18(2,20-12-15-8-4-6-10-17(15)22)13-19-11-14-7-3-5-9-16(14)21;2*1-2-3;2*2-1-3;;;/h2*3-12,21-22H,13H2,1-2H3;2*1H3;;;;;/q;;;;2*-1;-2;;/p-4/b2*19-11+,20-12+;;;;;;;
InChIKeyBNVWDVNRYUMODP-RDFHVRLLSA-J
XLogP6.55
TPSA262.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.40
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
CID 139074438
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate
CID 139178755
2-[[2-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-methylpropyl]iminomethyl]-6-methylphenol
CID 136745314
sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate
CID 139171905
copper;bis(N,N-dimethylformamide);bis(2-[[2,2-dimethyl-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(nickel(2+));dinitrite
CID 139058512
bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate
CID 139072775
sodium 2-(propyliminomethyl)phenolate
CID 102119842
2-(2-carboxypropan-2-yliminomethyl)phenolate
CID 132595752
dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate
CID 139167142
bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate
CID 139205097
copper 2-[4-[(2-oxidophenyl)methylideneamino]butyliminomethyl]phenolate
CID 139055616

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate?
The IUPAC name of bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate (CID 139160511) is bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate.
What is the SMILES notation for bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate?
The canonical SMILES for bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate is CC#N.CC#N.CC(C)(C/N=C/c1ccccc1[O-])/N=C/c1ccccc1[O-].CC(C)(C/N=C/c1ccccc1[O-])/N=C/c1ccccc1[O-].[N-]=C=S.[N-]=C=S.[O-2].[Re].[Re].
What is the InChIKey of bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate?
The InChIKey is BNVWDVNRYUMODP-RDFHVRLLSA-J. The full InChI is InChI=1S/2C18H20N2O2.2C2H3N.2CNS.O.2Re/c2*1-18(2,20-12-15-8-4-6-10-17(15)22)13-19-11-14-7-3-5-9-16(14)21;2*1-2-3;2*2-1-3;;;/h2*3-12,21-22H,13H2,1-2H3;2*1H3;;;;;/q;;;;2*-1;-2;;/p-4/b2*19-11+,20-12+;;;;;;;.
What are the key properties of bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate?
bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate has a molecular weight of 1175.40 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate is sourced from PubChem (CID 139160511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).