[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'}

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Related Compounds

3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,10-diphenylacridophosphine 5-oxide
CID 167484582
4-[3-[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]propanoyl]-2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]benzoic acid
CID 158589293
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-3,4,5,6-tetrafluorobenzoate
CID 162450164
7-hydroxy-10-(2-methylphenyl)-5-oxo-5-phenylacridophosphin-3-one
CID 132564416
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid
CID 162450223
2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate
CID 177267670
2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid
CID 126598703
1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 114060559
[7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium
CID 147988149
4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate
CID 177267656
4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
CID 158841209
3-(chloromethyl)-2-(3-fluoropyrrolidin-1-yl)pyridine
CID 90407888

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).