(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+)

C44H36F6N4NiO3 — CID 72734794

About (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+)

(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+) (PubChem CID 72734794) has the molecular formula C44H36F6N4NiO3 and a molecular weight of 841.48 g/mol. Its IUPAC name is (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+).

Molecular Properties

• Compound Name: (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+)
• PubChem CID: 72734794
• Molecular Formula: C44H36F6N4NiO3
• Molecular Weight: 841.48 g/mol
• Exact Mass: 840.20
• IUPAC Name: (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+)
• SMILES: O=C([O-])[C@@H](/N=C(\c1ccccc1)c1ccccc1/N=C(/[O-])[C@@H]1CCCN1Cc1ccccc1)[C@@H]1c2ccccc2CCN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Ni+2]
• InChI: InChI=1S/C44H38F6N4O3.Ni/c45-43(46,47)31-24-32(44(48,49)50)26-33(25-31)54-23-21-29-14-7-8-17-34(29)40(54)39(42(56)57)52-38(30-15-5-2-6-16-30)35-18-9-10-19-36(35)51-41(55)37-20-11-22-53(37)27-28-12-3-1-4-13-28;/h1-10,12-19,24-26,37,39-40H,11,20-23,27H2,(H,51,55)(H,56,57);/q;+2/p-2/b52-38+;/t37-,39-,40-;/m0./s1
• InChIKey: KSSQAIWCLFNEBP-KPIBGJBFSA-L
• XLogP: 7.54
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.48
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+)?

The IUPAC name of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+) (CID 72734794) is (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+).

What is the SMILES notation for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+)?

The canonical SMILES for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+) is O=C([O-])[C@@H](/N=C(\c1ccccc1)c1ccccc1/N=C(/[O-])[C@@H]1CCCN1Cc1ccccc1)[C@@H]1c2ccccc2CCN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Ni+2].

What is the InChIKey of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+)?

The InChIKey is KSSQAIWCLFNEBP-KPIBGJBFSA-L. The full InChI is InChI=1S/C44H38F6N4O3.Ni/c45-43(46,47)31-24-32(44(48,49)50)26-33(25-31)54-23-21-29-14-7-8-17-34(29)40(54)39(42(56)57)52-38(30-15-5-2-6-16-30)35-18-9-10-19-36(35)51-41(55)37-20-11-22-53(37)27-28-12-3-1-4-13-28;/h1-10,12-19,24-26,37,39-40H,11,20-23,27H2,(H,51,55)(H,56,57);/q;+2/p-2/b52-38+;/t37-,39-,40-;/m0./s1.

What are the key properties of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+)?

(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+) has a molecular weight of 841.48 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate;nickel(2+) is sourced from PubChem (CID 72734794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).