zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate)

C44H36F6N8O10S2Zn — CID 139163976

IUPACzinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.Oc1ccc(/N=C/c2cccc(/C=N/c3ccc(O)cc3)n2)cc1.Oc1ccc(/N=C/c2cccc(/C=N/c3ccc(O)cc3)n2)cc1.[Zn+2]
InChIInChI=1S/2C19H15N3O2.2C2H3N.2CHF3O3S.Zn/c2*23-18-8-4-14(5-9-18)20-12-16-2-1-3-17(22-16)13-21-15-6-10-19(24)11-7-15;2*1-2-3;2*2-1(3,4)8(5,6)7;/h2*1-13,23-24H;2*1H3;2*(H,5,6,7);/q;;;;;;+2/p-2/b2*20-12+,21-13+;;;;;
InChIKeyHDSAMKJBSSLWRN-ZCTQZOKFSA-L
MW1080.33 g/mol
LogP9.15
Rot. Bonds8

About zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate)

zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate) (PubChem CID 139163976) has the molecular formula C44H36F6N8O10S2Zn and a molecular weight of 1080.33 g/mol. Its IUPAC name is zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namezinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate)
PubChem CID139163976
Molecular FormulaC44H36F6N8O10S2Zn
Molecular Weight1080.33 g/mol
Exact Mass1078.12
IUPAC Namezinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate)
SMILESCC#N.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.Oc1ccc(/N=C/c2cccc(/C=N/c3ccc(O)cc3)n2)cc1.Oc1ccc(/N=C/c2cccc(/C=N/c3ccc(O)cc3)n2)cc1.[Zn+2]
InChIInChI=1S/2C19H15N3O2.2C2H3N.2CHF3O3S.Zn/c2*23-18-8-4-14(5-9-18)20-12-16-2-1-3-17(22-16)13-21-15-6-10-19(24)11-7-15;2*1-2-3;2*2-1(3,4)8(5,6)7;/h2*1-13,23-24H;2*1H3;2*(H,5,6,7);/q;;;;;;+2/p-2/b2*20-12+,21-13+;;;;;
InChIKeyHDSAMKJBSSLWRN-ZCTQZOKFSA-L
XLogP9.15
TPSA318.12 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.33
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(acetonitrile);bis(iron(2+));tris(N-[4-[4-(pyridin-2-ylmethylideneamino)-N-[4-(pyridin-2-ylmethylideneamino)phenyl]anilino]phenyl]acetamide);tetrakis(trifluoromethanesulfonate)
CID 139123329
N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]-1-[6-[[4-[tris(4-tert-butylphenyl)methyl]phenyl]iminomethyl]-2-pyridinyl]methanimine
CID 101345246
tetrakis(acetonitrile);copper;trifluoromethanesulfonate
CID 15900616
tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate
CID 169446995
acetonitrile;scandium(3+);tris(trifluoromethanesulfonate)
CID 174984454
CID 11113916
CID 11113916
3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid
CID 71292598
4-propan-2-ylphenol;trifluoromethanesulfonate
CID 91607276
acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)
CID 139170850
acetonitrile;cobalt(2+);2-pyridin-2-yl-6-[1-pyridin-2-yl-1-(6-pyridin-2-yl-2-pyridinyl)ethyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042422
4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate
CID 122181658
hexakis(acetonitrile);tetrakis(neodymium(3+));tetrakis(2-[(4-nitrophenyl)iminomethyl]quinolin-8-olate);octakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
CID 139173905

Frequently Asked Questions

What is the IUPAC name of zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate)?
The IUPAC name of zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate) (CID 139163976) is zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate).
What is the SMILES notation for zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate)?
The canonical SMILES for zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate) is CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.Oc1ccc(/N=C/c2cccc(/C=N/c3ccc(O)cc3)n2)cc1.Oc1ccc(/N=C/c2cccc(/C=N/c3ccc(O)cc3)n2)cc1.[Zn+2].
What is the InChIKey of zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate)?
The InChIKey is HDSAMKJBSSLWRN-ZCTQZOKFSA-L. The full InChI is InChI=1S/2C19H15N3O2.2C2H3N.2CHF3O3S.Zn/c2*23-18-8-4-14(5-9-18)20-12-16-2-1-3-17(22-16)13-21-15-6-10-19(24)11-7-15;2*1-2-3;2*2-1(3,4)8(5,6)7;/h2*1-13,23-24H;2*1H3;2*(H,5,6,7);/q;;;;;;+2/p-2/b2*20-12+,21-13+;;;;;.
What are the key properties of zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate)?
zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate) has a molecular weight of 1080.33 g/mol, XLogP of 9.15, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(acetonitrile);bis(4-[[6-[(4-hydroxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]phenol);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139163976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).