3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+)

C27H24N6Ni — CID 170687333

IUPAC3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+)
SMILESC1=CN(c2cc3ccccc3cn2)[CH-]N1CCCN1C=CN(c2cc3ccccc3cn2)[CH-]1.[Ni+2]
InChIInChI=1S/C27H24N6.Ni/c1-3-8-24-18-28-26(16-22(24)6-1)32-14-12-30(20-32)10-5-11-31-13-15-33(21-31)27-17-23-7-2-4-9-25(23)19-29-27;/h1-4,6-9,12-21H,5,10-11H2;/q-2;+2
InChIKeyMJAWKFZQIOGYBB-UHFFFAOYSA-N
MW491.22 g/mol
LogP5.30
Rot. Bonds6

About 3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+)

3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+) (PubChem CID 170687333) has the molecular formula C27H24N6Ni and a molecular weight of 491.22 g/mol. Its IUPAC name is 3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+).

Molecular Properties

Compound Name3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+)
PubChem CID170687333
Molecular FormulaC27H24N6Ni
Molecular Weight491.22 g/mol
Exact Mass490.14
IUPAC Name3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+)
SMILESC1=CN(c2cc3ccccc3cn2)[CH-]N1CCCN1C=CN(c2cc3ccccc3cn2)[CH-]1.[Ni+2]
InChIInChI=1S/C27H24N6.Ni/c1-3-8-24-18-28-26(16-22(24)6-1)32-14-12-30(20-32)10-5-11-31-13-15-33(21-31)27-17-23-7-2-4-9-25(23)19-29-27;/h1-4,6-9,12-21H,5,10-11H2;/q-2;+2
InChIKeyMJAWKFZQIOGYBB-UHFFFAOYSA-N
XLogP5.30
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.22
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+) with MolForge

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Related Compounds

3-(1,5-dihydropyrazol-2-yl)isoquinoline
CID 89155671
(2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride
CID 169041911
3-(4-ethylpiperazin-1-yl)isoquinoline;hydrochloride
CID 70138752
3-(2,4,5-trimethylbenzimidazol-1-yl)isoquinoline
CID 178046365
3-(difluoromethyl)isoquinoline
CID 90766283
1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 58976903
6-(123I)iodo-3-isoindol-2-ylisoquinoline
CID 172814581
3-(3-piperazin-1-ylpropyl)isoquinoline
CID 170868308
ethane;isoquinolin-3-ylphosphane
CID 167500281
benzene;3-pentylisoquinoline
CID 175224692
3-naphthalen-2-ylsulfanylisoquinoline
CID 132603220
N-isoquinolin-3-ylhydroxylamine
CID 119089500

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+)?
The IUPAC name of 3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+) (CID 170687333) is 3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+).
What is the SMILES notation for 3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+)?
The canonical SMILES for 3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+) is C1=CN(c2cc3ccccc3cn2)[CH-]N1CCCN1C=CN(c2cc3ccccc3cn2)[CH-]1.[Ni+2].
What is the InChIKey of 3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+)?
The InChIKey is MJAWKFZQIOGYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6.Ni/c1-3-8-24-18-28-26(16-22(24)6-1)32-14-12-30(20-32)10-5-11-31-13-15-33(21-31)27-17-23-7-2-4-9-25(23)19-29-27;/h1-4,6-9,12-21H,5,10-11H2;/q-2;+2.
What are the key properties of 3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+)?
3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+) has a molecular weight of 491.22 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+) is sourced from PubChem (CID 170687333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).