4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid

C43H38Cl2N6O8+2 — CID 126959207

IUPAC4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid
SMILESCc1ccc(-[n+]2c(Cc3nn(-c4ccccc4)c(-c4ccccc4)[n+]3-c3ccc(C)cc3)nn(-c3ccccc3)c2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C43H36N6.2ClHO4/c1-32-23-27-36(28-24-32)46-40(44-48(38-19-11-5-12-20-38)42(46)34-15-7-3-8-16-34)31-41-45-49(39-21-13-6-14-22-39)43(35-17-9-4-10-18-35)47(41)37-29-25-33(2)26-30-37;2*2-1(3,4)5/h3-30H,31H2,1-2H3;2*(H,2,3,4,5)/q+2;;
InChIKeyKHSLMFQDBXEBGH-UHFFFAOYSA-N
MW837.72 g/mol
LogP-0.09
Rot. Bonds8

About 4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid

4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid (PubChem CID 126959207) has the molecular formula C43H38Cl2N6O8+2 and a molecular weight of 837.72 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid
PubChem CID126959207
Molecular FormulaC43H38Cl2N6O8+2
Molecular Weight837.72 g/mol
Exact Mass836.21
IUPAC Name4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid
SMILESCc1ccc(-[n+]2c(Cc3nn(-c4ccccc4)c(-c4ccccc4)[n+]3-c3ccc(C)cc3)nn(-c3ccccc3)c2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C43H36N6.2ClHO4/c1-32-23-27-36(28-24-32)46-40(44-48(38-19-11-5-12-20-38)42(46)34-15-7-3-8-16-34)31-41-45-49(39-21-13-6-14-22-39)43(35-17-9-4-10-18-35)47(41)37-29-25-33(2)26-30-37;2*2-1(3,4)5/h3-30H,31H2,1-2H3;2*(H,2,3,4,5)/q+2;;
InChIKeyKHSLMFQDBXEBGH-UHFFFAOYSA-N
XLogP-0.09
TPSA222.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.72
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-imino-2-(1,4,5-triphenyl-1,2,4-triazol-4-ium-3-yl)prop-2-enoate
CID 135623024
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
4-ethyl-3-(4-methylphenyl)-1-phenylpyrazol-5-amine
CID 43670879
4-methyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-thiolate
CID 58997881
(1,5-diphenyl-1,2,4-triazol-3-yl)methanol;ethane
CID 91466703
(4-methyl-1,5-diphenylpyrazol-3-yl)methanol
CID 22832035
5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate
CID 137183917
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
5-methyl-1,3,4-triphenylpyrazole
CID 1202580
4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate
CID 12627150
[4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)phenyl]methanol
CID 102580261
(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid?
The IUPAC name of 4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid (CID 126959207) is 4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid.
What is the SMILES notation for 4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid?
The canonical SMILES for 4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid is Cc1ccc(-[n+]2c(Cc3nn(-c4ccccc4)c(-c4ccccc4)[n+]3-c3ccc(C)cc3)nn(-c3ccccc3)c2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid?
The InChIKey is KHSLMFQDBXEBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N6.2ClHO4/c1-32-23-27-36(28-24-32)46-40(44-48(38-19-11-5-12-20-38)42(46)34-15-7-3-8-16-34)31-41-45-49(39-21-13-6-14-22-39)43(35-17-9-4-10-18-35)47(41)37-29-25-33(2)26-30-37;2*2-1(3,4)5/h3-30H,31H2,1-2H3;2*(H,2,3,4,5)/q+2;;.
What are the key properties of 4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid?
4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid has a molecular weight of 837.72 g/mol, XLogP of -0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,5-diphenyl-1,2,4-triazol-4-ium-3-yl]methyl]-1,5-diphenyl-1,2,4-triazol-4-ium;perchloric acid is sourced from PubChem (CID 126959207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).