4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline

C30H26N3+ — CID 131748891

IUPAC4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline
SMILESCc1ccc(-c2cc(-c3ccncc3)cc(-c3ccc(C)cc3)[n+]2-c2ccc(N)cc2)cc1
InChIInChI=1S/C30H26N3/c1-21-3-7-24(8-4-21)29-19-26(23-15-17-32-18-16-23)20-30(25-9-5-22(2)6-10-25)33(29)28-13-11-27(31)12-14-28/h3-20H,31H2,1-2H3/q+1
InChIKeyMMKFOTAPGUPUID-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.56
Rot. Bonds4

About 4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline

4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline (PubChem CID 131748891) has the molecular formula C30H26N3+ and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline.

Molecular Properties

Compound Name4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline
PubChem CID131748891
Molecular FormulaC30H26N3+
Molecular Weight428.56 g/mol
Exact Mass428.21
IUPAC Name4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline
SMILESCc1ccc(-c2cc(-c3ccncc3)cc(-c3ccc(C)cc3)[n+]2-c2ccc(N)cc2)cc1
InChIInChI=1S/C30H26N3/c1-21-3-7-24(8-4-21)29-19-26(23-15-17-32-18-16-23)20-30(25-9-5-22(2)6-10-25)33(29)28-13-11-27(31)12-14-28/h3-20H,31H2,1-2H3/q+1
InChIKeyMMKFOTAPGUPUID-UHFFFAOYSA-N
XLogP6.56
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[6-(3,5-dimethylphenyl)naphthalen-2-yl]phenyl]pyridine
CID 170289207
4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate
CID 3449593
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
4-[2-(4-methylphenyl)-6-pyridin-4-ylpyrylium-4-yl]pyridine
CID 140885402
4-[4-[7-[4-(4-methylphenyl)phenyl]naphthalen-2-yl]phenyl]pyridine
CID 170294286
4-methylpyridine;4-pyridin-4-ylpyridine
CID 118057744
ethane;4-(4-methylphenyl)aniline
CID 142892908
2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridine
CID 134692019
4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
CID 3698598
ethene;methanamine;N-propylpropan-1-amine;4-pyridin-4-ylaniline;1,4-xylene
CID 142361817
4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol
CID 135404283
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline?
The IUPAC name of 4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline (CID 131748891) is 4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline.
What is the SMILES notation for 4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline?
The canonical SMILES for 4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline is Cc1ccc(-c2cc(-c3ccncc3)cc(-c3ccc(C)cc3)[n+]2-c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline?
The InChIKey is MMKFOTAPGUPUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N3/c1-21-3-7-24(8-4-21)29-19-26(23-15-17-32-18-16-23)20-30(25-9-5-22(2)6-10-25)33(29)28-13-11-27(31)12-14-28/h3-20H,31H2,1-2H3/q+1.
What are the key properties of 4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline?
4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline has a molecular weight of 428.56 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline is sourced from PubChem (CID 131748891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).