1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate

C62H57BrN4O6 — CID 159420111

IUPAC1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(CC(c2ccccc2)c2ccccc2)cn1.NC(c1ccccc1)c1ccccc1.O=C(CO)c1ccc(CC(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/2C21H19NO2.C13H13N.C7H6BrNO2/c1-24-21(23)20-13-12-16(15-22-20)14-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18;23-15-21(24)20-12-11-16(14-22-20)13-19(17-7-3-1-4-8-17)18-9-5-2-6-10-18;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-11-7(10)6-3-2-5(8)4-9-6/h2-13,15,19H,14H2,1H3;1-12,14,19,23H,13,15H2;1-10,13H,14H2;2-4H,1H3
InChIKeyLPQSXSUZVWDWAD-UHFFFAOYSA-N
MW1034.06 g/mol
LogP12.24
Rot. Bonds14

About 1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate

1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate (PubChem CID 159420111) has the molecular formula C62H57BrN4O6 and a molecular weight of 1034.06 g/mol. Its IUPAC name is 1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate
PubChem CID159420111
Molecular FormulaC62H57BrN4O6
Molecular Weight1034.06 g/mol
Exact Mass1032.35
IUPAC Name1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(CC(c2ccccc2)c2ccccc2)cn1.NC(c1ccccc1)c1ccccc1.O=C(CO)c1ccc(CC(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/2C21H19NO2.C13H13N.C7H6BrNO2/c1-24-21(23)20-13-12-16(15-22-20)14-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18;23-15-21(24)20-12-11-16(14-22-20)13-19(17-7-3-1-4-8-17)18-9-5-2-6-10-18;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-11-7(10)6-3-2-5(8)4-9-6/h2-13,15,19H,14H2,1H3;1-12,14,19,23H,13,15H2;1-10,13H,14H2;2-4H,1H3
InChIKeyLPQSXSUZVWDWAD-UHFFFAOYSA-N
XLogP12.24
TPSA154.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.06
LogP ≤ 512.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate?
The IUPAC name of 1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate (CID 159420111) is 1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate.
What is the SMILES notation for 1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate?
The canonical SMILES for 1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate is COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(CC(c2ccccc2)c2ccccc2)cn1.NC(c1ccccc1)c1ccccc1.O=C(CO)c1ccc(CC(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate?
The InChIKey is LPQSXSUZVWDWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19NO2.C13H13N.C7H6BrNO2/c1-24-21(23)20-13-12-16(15-22-20)14-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18;23-15-21(24)20-12-11-16(14-22-20)13-19(17-7-3-1-4-8-17)18-9-5-2-6-10-18;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-11-7(10)6-3-2-5(8)4-9-6/h2-13,15,19H,14H2,1H3;1-12,14,19,23H,13,15H2;1-10,13H,14H2;2-4H,1H3.
What are the key properties of 1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate?
1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate has a molecular weight of 1034.06 g/mol, XLogP of 12.24, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-diphenylethyl)-2-pyridinyl]-2-hydroxyethanone;diphenylmethanamine;methyl 5-bromopyridine-2-carboxylate;methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate is sourced from PubChem (CID 159420111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).