1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate

C35H28ClNO4 — CID 10347827

IUPAC1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate
SMILESCc1ccc(-c2cc(-c3ccccc3)c(-c3ccc4ccccc4[n+]3C)c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C35H28N.ClHO4/c1-25-17-19-26(20-18-25)30-23-31(27-11-5-3-6-12-27)35(32(24-30)28-13-7-4-8-14-28)34-22-21-29-15-9-10-16-33(29)36(34)2;2-1(3,4)5/h3-24H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIMOCASGSWSJCCW-UHFFFAOYSA-M
MW562.07 g/mol
LogP3.88
Rot. Bonds4

About 1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate

1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate (PubChem CID 10347827) has the molecular formula C35H28ClNO4 and a molecular weight of 562.07 g/mol. Its IUPAC name is 1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate.

Molecular Properties

Compound Name1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate
PubChem CID10347827
Molecular FormulaC35H28ClNO4
Molecular Weight562.07 g/mol
Exact Mass561.17
IUPAC Name1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate
SMILESCc1ccc(-c2cc(-c3ccccc3)c(-c3ccc4ccccc4[n+]3C)c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C35H28N.ClHO4/c1-25-17-19-26(20-18-25)30-23-31(27-11-5-3-6-12-27)35(32(24-30)28-13-7-4-8-14-28)34-22-21-29-15-9-10-16-33(29)36(34)2;2-1(3,4)5/h3-24H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIMOCASGSWSJCCW-UHFFFAOYSA-M
XLogP3.88
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.07
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-bis(4-chlorophenyl)-4-phenylphenyl]-1-methylquinolin-1-ium perchlorate
CID 10031768
7-methyl-3-(1-methylquinolin-1-ium-2-yl)quinoline
CID 58695134
2-anthracen-9-yl-1-methylquinolin-1-ium bromide
CID 141313919
2-[4-(4-bromophenyl)-2,6-diphenylphenyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate
CID 10746606
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium
CID 59372149
2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787893
1,4-dimethyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-5-phenylpyridin-1-ium;2-methyl-3-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium;1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-5-phenylpyridin-1-ium;1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]quinolin-1-ium
CID 160985208
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
2-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]naphthalene
CID 156673302
2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787825

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate?
The IUPAC name of 1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate (CID 10347827) is 1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate.
What is the SMILES notation for 1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate?
The canonical SMILES for 1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate is Cc1ccc(-c2cc(-c3ccccc3)c(-c3ccc4ccccc4[n+]3C)c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate?
The InChIKey is IMOCASGSWSJCCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H28N.ClHO4/c1-25-17-19-26(20-18-25)30-23-31(27-11-5-3-6-12-27)35(32(24-30)28-13-7-4-8-14-28)34-22-21-29-15-9-10-16-33(29)36(34)2;2-1(3,4)5/h3-24H,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate?
1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate has a molecular weight of 562.07 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate is sourced from PubChem (CID 10347827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).