zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine)

C36H36N6Zn — CID 156629578

IUPACzinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine)
SMILESCC(C)(C)c1cc[n-]/c(=N\c2nccc3ccccc23)c1.CC(C)(C)c1cc[n-]/c(=N\c2nccc3ccccc23)c1.[Zn+2]
InChIInChI=1S/2C18H18N3.Zn/c2*1-18(2,3)14-9-11-19-16(12-14)21-17-15-7-5-4-6-13(15)8-10-20-17;/h2*4-12H,1-3H3;/q2*-1;+2
InChIKeyCMDOPDWWHLSUGU-UHFFFAOYSA-N
MW618.12 g/mol
LogP7.44
Rot. Bonds2

About zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine)

zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine) (PubChem CID 156629578) has the molecular formula C36H36N6Zn and a molecular weight of 618.12 g/mol. Its IUPAC name is zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine).

Molecular Properties

Compound Namezinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine)
PubChem CID156629578
Molecular FormulaC36H36N6Zn
Molecular Weight618.12 g/mol
Exact Mass616.23
IUPAC Namezinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine)
SMILESCC(C)(C)c1cc[n-]/c(=N\c2nccc3ccccc23)c1.CC(C)(C)c1cc[n-]/c(=N\c2nccc3ccccc23)c1.[Zn+2]
InChIInChI=1S/2C18H18N3.Zn/c2*1-18(2,3)14-9-11-19-16(12-14)21-17-15-7-5-4-6-13(15)8-10-20-17;/h2*4-12H,1-3H3;/q2*-1;+2
InChIKeyCMDOPDWWHLSUGU-UHFFFAOYSA-N
XLogP7.44
TPSA78.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.12
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(N-isoquinolin-1-ylpyridin-1-id-2-imine)
CID 156629591
zinc bis((Z)-4-tert-butyl-N-[4-(2,6-dimethylphenyl)isoquinolin-3-yl]pyridin-1-id-2-imine)
CID 156629527
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
N-hydroxy-N'-isoquinolin-1-ylethanimidamide
CID 154033700
zinc;N-isoquinolin-1-ylisoquinolin-2-id-1-imine;9-oxa-4-aza-23-azanidahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20(24),21-undecaene
CID 162457493
1-(1,1-difluoroethyl)isoquinoline
CID 150195084
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
1-(3-tert-butyl-5-methylphenoxy)isoquinoline
CID 153460811
1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline
CID 11176961
3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole
CID 59512962
3-isoquinolin-1-yliminoprop-1-en-1-amine
CID 141421882
2-isoquinolin-1-yl-2-methylpropan-1-amine
CID 116995215

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine)?
The IUPAC name of zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine) (CID 156629578) is zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine).
What is the SMILES notation for zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine)?
The canonical SMILES for zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine) is CC(C)(C)c1cc[n-]/c(=N\c2nccc3ccccc23)c1.CC(C)(C)c1cc[n-]/c(=N\c2nccc3ccccc23)c1.[Zn+2].
What is the InChIKey of zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine)?
The InChIKey is CMDOPDWWHLSUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18N3.Zn/c2*1-18(2,3)14-9-11-19-16(12-14)21-17-15-7-5-4-6-13(15)8-10-20-17;/h2*4-12H,1-3H3;/q2*-1;+2.
What are the key properties of zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine)?
zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine) has a molecular weight of 618.12 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-tert-butyl-N-isoquinolin-1-ylpyridin-1-id-2-imine) is sourced from PubChem (CID 156629578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).