(4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate

C28H20Cl3N2O4P — CID 19166150

IUPAC(4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate
SMILESClc1nc(-c2ccccc2)nc(Cl)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H20Cl2N2P.ClHO4/c29-26-25(27(30)32-28(31-26)21-13-5-1-6-14-21)33(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1(3,4)5/h1-20H;(H,2,3,4,5)/q+1;/p-1
InChIKeyHLXRMOICMJXMFT-UHFFFAOYSA-M
MW585.81 g/mol
LogP1.31
Rot. Bonds5

About (4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate

(4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate (PubChem CID 19166150) has the molecular formula C28H20Cl3N2O4P and a molecular weight of 585.81 g/mol. Its IUPAC name is (4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate.

Molecular Properties

Compound Name(4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate
PubChem CID19166150
Molecular FormulaC28H20Cl3N2O4P
Molecular Weight585.81 g/mol
Exact Mass584.02
IUPAC Name(4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate
SMILESClc1nc(-c2ccccc2)nc(Cl)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H20Cl2N2P.ClHO4/c29-26-25(27(30)32-28(31-26)21-13-5-1-6-14-21)33(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1(3,4)5/h1-20H;(H,2,3,4,5)/q+1;/p-1
InChIKeyHLXRMOICMJXMFT-UHFFFAOYSA-M
XLogP1.31
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.81
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate?
The IUPAC name of (4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate (CID 19166150) is (4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate.
What is the SMILES notation for (4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate?
The canonical SMILES for (4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate is Clc1nc(-c2ccccc2)nc(Cl)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate?
The InChIKey is HLXRMOICMJXMFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H20Cl2N2P.ClHO4/c29-26-25(27(30)32-28(31-26)21-13-5-1-6-14-21)33(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1(3,4)5/h1-20H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate?
(4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate has a molecular weight of 585.81 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate is sourced from PubChem (CID 19166150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).