chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium)

C47H77ClNiOP2+ — CID 134847898

IUPACchloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium)
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.COc1[c-]c2ccccc2cc1.Cl[Ni]
InChIInChI=1S/2C18H33P.C11H9O.ClH.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-11-7-6-9-4-2-3-5-10(9)8-11;;/h2*16-18H,1-15H2;2-7H,1H3;1H;/q;;-1;;+1/p+1
InChIKeyIJOCGPKICDXRQZ-UHFFFAOYSA-O
MW814.23 g/mol
LogP15.73
Rot. Bonds7

About chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium)

chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium) (PubChem CID 134847898) has the molecular formula C47H77ClNiOP2+ and a molecular weight of 814.23 g/mol. Its IUPAC name is chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium).

Molecular Properties

Compound Namechloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium)
PubChem CID134847898
Molecular FormulaC47H77ClNiOP2+
Molecular Weight814.23 g/mol
Exact Mass812.45
IUPAC Namechloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium)
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.COc1[c-]c2ccccc2cc1.Cl[Ni]
InChIInChI=1S/2C18H33P.C11H9O.ClH.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-11-7-6-9-4-2-3-5-10(9)8-11;;/h2*16-18H,1-15H2;2-7H,1H3;1H;/q;;-1;;+1/p+1
InChIKeyIJOCGPKICDXRQZ-UHFFFAOYSA-O
XLogP15.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.23
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium)?
The IUPAC name of chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium) (CID 134847898) is chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium).
What is the SMILES notation for chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium)?
The canonical SMILES for chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium) is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.COc1[c-]c2ccccc2cc1.Cl[Ni].
What is the InChIKey of chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium)?
The InChIKey is IJOCGPKICDXRQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/2C18H33P.C11H9O.ClH.Ni/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-11-7-6-9-4-2-3-5-10(9)8-11;;/h2*16-18H,1-15H2;2-7H,1H3;1H;/q;;-1;;+1/p+1.
What are the key properties of chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium)?
chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium) has a molecular weight of 814.23 g/mol, XLogP of 15.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloronickel;2-methoxy-1H-naphthalen-1-ide;bis(tricyclohexylphosphanium) is sourced from PubChem (CID 134847898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).