nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate

C62H56N6NiS2 — CID 139198057

IUPACnickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate
SMILESCc1cccc(C)c1.Cc1cccc(C)c1.[N-]=C=S.[N-]=C=S.[Ni+2].c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1
InChIInChI=1S/4C11H9N.2C8H10.2CNS.Ni/c4*1-2-4-10(5-3-1)11-6-8-12-9-7-11;2*1-7-4-3-5-8(2)6-7;2*2-1-3;/h4*1-9H;2*3-6H,1-2H3;;;/q;;;;;;2*-1;+2
InChIKeyCREWANBBLWDMGF-UHFFFAOYSA-N
MW1008.00 g/mol
LogP16.92
Rot. Bonds4

About nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate

nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate (PubChem CID 139198057) has the molecular formula C62H56N6NiS2 and a molecular weight of 1008.00 g/mol. Its IUPAC name is nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate.

Molecular Properties

Compound Namenickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate
PubChem CID139198057
Molecular FormulaC62H56N6NiS2
Molecular Weight1008.00 g/mol
Exact Mass1006.34
IUPAC Namenickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate
SMILESCc1cccc(C)c1.Cc1cccc(C)c1.[N-]=C=S.[N-]=C=S.[Ni+2].c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1
InChIInChI=1S/4C11H9N.2C8H10.2CNS.Ni/c4*1-2-4-10(5-3-1)11-6-8-12-9-7-11;2*1-7-4-3-5-8(2)6-7;2*2-1-3;/h4*1-9H;2*3-6H,1-2H3;;;/q;;;;;;2*-1;+2
InChIKeyCREWANBBLWDMGF-UHFFFAOYSA-N
XLogP16.92
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.00
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 155692257
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CID 159852907
4-[4-(3-phenylphenyl)phenyl]pyridine
CID 58943522
azane;4-phenylpyridine
CID 175775455
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
ethane;1-methyl-3-phenylbenzene
CID 142040878
1,3-dimethyl-5-[3-[3-[3-(3-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylphenyl]benzene
CID 59552812
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
CID 123859615
4-(4-methylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 138662738
isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate
CID 139165945
ethane;1-methyl-3-(3-phenylphenyl)benzene
CID 163289488
1-(3-methylphenyl)-3-phenyl-5-(3-phenylphenyl)benzene
CID 123280286

Frequently Asked Questions

What is the IUPAC name of nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate?
The IUPAC name of nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate (CID 139198057) is nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate.
What is the SMILES notation for nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate?
The canonical SMILES for nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate is Cc1cccc(C)c1.Cc1cccc(C)c1.[N-]=C=S.[N-]=C=S.[Ni+2].c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccncc2)cc1.
What is the InChIKey of nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate?
The InChIKey is CREWANBBLWDMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H9N.2C8H10.2CNS.Ni/c4*1-2-4-10(5-3-1)11-6-8-12-9-7-11;2*1-7-4-3-5-8(2)6-7;2*2-1-3;/h4*1-9H;2*3-6H,1-2H3;;;/q;;;;;;2*-1;+2.
What are the key properties of nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate?
nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate has a molecular weight of 1008.00 g/mol, XLogP of 16.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate is sourced from PubChem (CID 139198057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).