[10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel

C29H22ClFNNiOP — CID 167484553

IUPAC[10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel
SMILESO=P1(c2ccccc2)C2=CC(=[Ni])C=CC2=C(c2ccccc2CCl)c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C29H22ClFNOP.Ni/c30-17-20-8-4-5-11-24(20)29-25-12-6-7-13-27(25)34(33,23-9-2-1-3-10-23)28-16-22(14-15-26(28)29)32-18-21(31)19-32;/h1-6,8-16,21H,17-19H2;
InChIKeyGOAHDHVESNXSKI-UHFFFAOYSA-N
MW544.62 g/mol
LogP5.89
Rot. Bonds4

About [10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel

[10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel (PubChem CID 167484553) has the molecular formula C29H22ClFNNiOP and a molecular weight of 544.62 g/mol. Its IUPAC name is [10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel.

Molecular Properties

Compound Name[10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel
PubChem CID167484553
Molecular FormulaC29H22ClFNNiOP
Molecular Weight544.62 g/mol
Exact Mass543.05
IUPAC Name[10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel
SMILESO=P1(c2ccccc2)C2=CC(=[Ni])C=CC2=C(c2ccccc2CCl)c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C29H22ClFNOP.Ni/c30-17-20-8-4-5-11-24(20)29-25-12-6-7-13-27(25)34(33,23-9-2-1-3-10-23)28-16-22(14-15-26(28)29)32-18-21(31)19-32;/h1-6,8-16,21H,17-19H2;
InChIKeyGOAHDHVESNXSKI-UHFFFAOYSA-N
XLogP5.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel 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 [10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel?
The IUPAC name of [10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel (CID 167484553) is [10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel.
What is the SMILES notation for [10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel?
The canonical SMILES for [10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel is O=P1(c2ccccc2)C2=CC(=[Ni])C=CC2=C(c2ccccc2CCl)c2ccc(N3CC(F)C3)cc21.
What is the InChIKey of [10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel?
The InChIKey is GOAHDHVESNXSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFNOP.Ni/c30-17-20-8-4-5-11-24(20)29-25-12-6-7-13-27(25)34(33,23-9-2-1-3-10-23)28-16-22(14-15-26(28)29)32-18-21(31)19-32;/h1-6,8-16,21H,17-19H2;.
What are the key properties of [10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel?
[10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel has a molecular weight of 544.62 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[2-(chloromethyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-3-ylidene]nickel is sourced from PubChem (CID 167484553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).