N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane)

C70H99BNNiP2- — CID 10898442

IUPACN-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane)
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)=NCc1ccccc1.[Ni].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C18H33P.C10H13N.Ni/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)11-8-10-6-4-3-5-7-10;/h1-20H;2*16-18H,1-15H2;3-7H,8H2,1-2H3;/q-1;;;;
InChIKeyDVIXTJBENMFFDI-UHFFFAOYSA-N
MW1086.02 g/mol
LogP18.66
Rot. Bonds12

About N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane)

N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane) (PubChem CID 10898442) has the molecular formula C70H99BNNiP2- and a molecular weight of 1086.02 g/mol. Its IUPAC name is N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane).

Molecular Properties

Compound NameN-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane)
PubChem CID10898442
Molecular FormulaC70H99BNNiP2-
Molecular Weight1086.02 g/mol
Exact Mass1084.67
IUPAC NameN-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane)
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)=NCc1ccccc1.[Ni].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C18H33P.C10H13N.Ni/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)11-8-10-6-4-3-5-7-10;/h1-20H;2*16-18H,1-15H2;3-7H,8H2,1-2H3;/q-1;;;;
InChIKeyDVIXTJBENMFFDI-UHFFFAOYSA-N
XLogP18.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.02
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane)?
The IUPAC name of N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane) (CID 10898442) is N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane).
What is the SMILES notation for N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane)?
The canonical SMILES for N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane) is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)=NCc1ccccc1.[Ni].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane)?
The InChIKey is DVIXTJBENMFFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.2C18H33P.C10H13N.Ni/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)11-8-10-6-4-3-5-7-10;/h1-20H;2*16-18H,1-15H2;3-7H,8H2,1-2H3;/q-1;;;;.
What are the key properties of N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane)?
N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane) has a molecular weight of 1086.02 g/mol, XLogP of 18.66, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylpropan-2-imine;nickel;tetraphenylboranuide;bis(tricyclohexylphosphane) is sourced from PubChem (CID 10898442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).