4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate

C35H27ClN2O4 — CID 56955523

IUPAC4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate
SMILESNc1ccc(-c2ccc(-[n+]3cc(-c4ccccc4)c(-c4ccccc4)cc3-c3ccccc3)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C35H27N2.ClHO4/c36-31-20-16-26(17-21-31)27-18-22-32(23-19-27)37-25-34(29-12-6-2-7-13-29)33(28-10-4-1-5-11-28)24-35(37)30-14-8-3-9-15-30;2-1(3,4)5/h1-25H,36H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyXMWCCVWCYGLBSK-UHFFFAOYSA-M
MW575.06 g/mol
LogP3.46
Rot. Bonds5

About 4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate

4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate (PubChem CID 56955523) has the molecular formula C35H27ClN2O4 and a molecular weight of 575.06 g/mol. Its IUPAC name is 4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate.

Molecular Properties

Compound Name4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate
PubChem CID56955523
Molecular FormulaC35H27ClN2O4
Molecular Weight575.06 g/mol
Exact Mass574.17
IUPAC Name4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate
SMILESNc1ccc(-c2ccc(-[n+]3cc(-c4ccccc4)c(-c4ccccc4)cc3-c3ccccc3)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C35H27N2.ClHO4/c36-31-20-16-26(17-21-31)27-18-22-32(23-19-27)37-25-34(29-12-6-2-7-13-29)33(28-10-4-1-5-11-28)24-35(37)30-14-8-3-9-15-30;2-1(3,4)5/h1-25H,36H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyXMWCCVWCYGLBSK-UHFFFAOYSA-M
XLogP3.46
TPSA122.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.06
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-(2-phenylphenyl)phenyl]aniline
CID 167431375
4-[4-(4-aminophenyl)phenyl]-3-(3-phenylphenyl)aniline
CID 150238905
4-[3,4-bis(4-aminophenyl)phenyl]aniline
CID 101079504
3-chloro-4-(4-phenylphenyl)aniline
CID 107615840
2,4,6-tris(4-phenylphenyl)aniline
CID 4248420
11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
CID 135036112
2-(4-phenylphenyl)bicyclo[2.2.0]hexa-1,3,5-triene
CID 174878589
1,2,4-triphenylbenzene
CID 518325
3-(4-bromophenyl)-4-phenylaniline
CID 142474025
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-phenylaniline
CID 69498247
4-chloro-5-(4-phenylphenyl)benzene-1,2-diamine
CID 58387188

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate?
The IUPAC name of 4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate (CID 56955523) is 4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate.
What is the SMILES notation for 4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate?
The canonical SMILES for 4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate is Nc1ccc(-c2ccc(-[n+]3cc(-c4ccccc4)c(-c4ccccc4)cc3-c3ccccc3)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate?
The InChIKey is XMWCCVWCYGLBSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H27N2.ClHO4/c36-31-20-16-26(17-21-31)27-18-22-32(23-19-27)37-25-34(29-12-6-2-7-13-29)33(28-10-4-1-5-11-28)24-35(37)30-14-8-3-9-15-30;2-1(3,4)5/h1-25H,36H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate?
4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate has a molecular weight of 575.06 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4,5-triphenylpyridin-1-ium-1-yl)phenyl]aniline perchlorate is sourced from PubChem (CID 56955523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).