3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid

C46H41N3O2 — CID 90922000

IUPAC3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid
SMILESC=Cc1cnc(C(=O)O)c(-c2cc(C(C)(C)C)ccc2-c2ccc3ccccc3n2)c1-c1cc(C(C)(C)C)ccc1-c1ccc2ccccc2n1
InChIInChI=1S/C46H41N3O2/c1-8-28-27-47-43(44(50)51)42(36-26-32(46(5,6)7)20-22-34(36)40-24-18-30-14-10-12-16-38(30)49-40)41(28)35-25-31(45(2,3)4)19-21-33(35)39-23-17-29-13-9-11-15-37(29)48-39/h8-27H,1H2,2-7H3,(H,50,51)
InChIKeyMNDMZIXFMPEABP-UHFFFAOYSA-N
MW667.85 g/mol
LogP11.78
Rot. Bonds6

About 3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid

3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid (PubChem CID 90922000) has the molecular formula C46H41N3O2 and a molecular weight of 667.85 g/mol. Its IUPAC name is 3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid
PubChem CID90922000
Molecular FormulaC46H41N3O2
Molecular Weight667.85 g/mol
Exact Mass667.32
IUPAC Name3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid
SMILESC=Cc1cnc(C(=O)O)c(-c2cc(C(C)(C)C)ccc2-c2ccc3ccccc3n2)c1-c1cc(C(C)(C)C)ccc1-c1ccc2ccccc2n1
InChIInChI=1S/C46H41N3O2/c1-8-28-27-47-43(44(50)51)42(36-26-32(46(5,6)7)20-22-34(36)40-24-18-30-14-10-12-16-38(30)49-40)41(28)35-25-31(45(2,3)4)19-21-33(35)39-23-17-29-13-9-11-15-37(29)48-39/h8-27H,1H2,2-7H3,(H,50,51)
InChIKeyMNDMZIXFMPEABP-UHFFFAOYSA-N
XLogP11.78
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
8-Methyl-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 3768281
Cinchoninic acid, 6-methyl-2-(3-pyridyl)-
CID 21187
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
5-(4-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252842
5-(3-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252992
5-(2-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252995
5-Phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253303
5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460
4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
CID 56659569
5-(2-Methylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57394444
Cinchoninic acid, 6-methyl-2-(4-pyridyl)-
CID 21652

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid?
The IUPAC name of 3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid (CID 90922000) is 3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid.
What is the SMILES notation for 3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid?
The canonical SMILES for 3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid is C=Cc1cnc(C(=O)O)c(-c2cc(C(C)(C)C)ccc2-c2ccc3ccccc3n2)c1-c1cc(C(C)(C)C)ccc1-c1ccc2ccccc2n1.
What is the InChIKey of 3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid?
The InChIKey is MNDMZIXFMPEABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N3O2/c1-8-28-27-47-43(44(50)51)42(36-26-32(46(5,6)7)20-22-34(36)40-24-18-30-14-10-12-16-38(30)49-40)41(28)35-25-31(45(2,3)4)19-21-33(35)39-23-17-29-13-9-11-15-37(29)48-39/h8-27H,1H2,2-7H3,(H,50,51).
What are the key properties of 3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid?
3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid has a molecular weight of 667.85 g/mol, XLogP of 11.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(5-tert-butyl-2-quinolin-2-ylphenyl)-5-ethenylpyridine-2-carboxylic acid is sourced from PubChem (CID 90922000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).