isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate

C37H31N5NiS2 — CID 139165945

IUPACisoquinoline;nickel(2+);1,4-xylene;diisothiocyanate
SMILESCc1ccc(C)cc1.[N-]=C=S.[N-]=C=S.[Ni+2].c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1
InChIInChI=1S/3C9H7N.C8H10.2CNS.Ni/c3*1-2-4-9-7-10-6-5-8(9)3-1;1-7-3-5-8(2)6-4-7;2*2-1-3;/h3*1-7H;3-6H,1-2H3;;;/q;;;;2*-1;+2
InChIKeyFTMLEWUWXICJQB-UHFFFAOYSA-N
MW668.52 g/mol
LogP10.32
Rot. Bonds

About isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate

isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate (PubChem CID 139165945) has the molecular formula C37H31N5NiS2 and a molecular weight of 668.52 g/mol. Its IUPAC name is isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate.

Molecular Properties

Compound Nameisoquinoline;nickel(2+);1,4-xylene;diisothiocyanate
PubChem CID139165945
Molecular FormulaC37H31N5NiS2
Molecular Weight668.52 g/mol
Exact Mass667.14
IUPAC Nameisoquinoline;nickel(2+);1,4-xylene;diisothiocyanate
SMILESCc1ccc(C)cc1.[N-]=C=S.[N-]=C=S.[Ni+2].c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1
InChIInChI=1S/3C9H7N.C8H10.2CNS.Ni/c3*1-2-4-9-7-10-6-5-8(9)3-1;1-7-3-5-8(2)6-4-7;2*2-1-3;/h3*1-7H;3-6H,1-2H3;;;/q;;;;2*-1;+2
InChIKeyFTMLEWUWXICJQB-UHFFFAOYSA-N
XLogP10.32
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.52
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;isoquinoline;hydroiodide
CID 153349858
isoquinoline;1,3,5-triazine
CID 175198893
hydroxylamine;isoquinoline
CID 158472415
isoquinoline;prop-1-ene
CID 142462490
dichloroiron;isoquinoline
CID 157065360
6-naphthalen-2-ylisoquinoline
CID 59724414
acetic acid;isoquinoline
CID 66713221
ethane;6-methylisoquinoline
CID 145106291
fluoroboronic acid;isoquinoline
CID 172796468
7-[2-(4-methylphenyl)ethynyl]isoquinoline
CID 11550503
isoquinoline;1,2,2-triphenylethenylbenzene
CID 159280629
nickel(2+);tetrakis(4-phenylpyridine);bis(1,3-xylene);diisothiocyanate
CID 139198057

Frequently Asked Questions

What is the IUPAC name of isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate?
The IUPAC name of isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate (CID 139165945) is isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate.
What is the SMILES notation for isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate?
The canonical SMILES for isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate is Cc1ccc(C)cc1.[N-]=C=S.[N-]=C=S.[Ni+2].c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate?
The InChIKey is FTMLEWUWXICJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H7N.C8H10.2CNS.Ni/c3*1-2-4-9-7-10-6-5-8(9)3-1;1-7-3-5-8(2)6-4-7;2*2-1-3;/h3*1-7H;3-6H,1-2H3;;;/q;;;;2*-1;+2.
What are the key properties of isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate?
isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate has a molecular weight of 668.52 g/mol, XLogP of 10.32, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;nickel(2+);1,4-xylene;diisothiocyanate is sourced from PubChem (CID 139165945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).