2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol

C39H35N3O — CID 102128798

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol
SMILESCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C39H35N3O/c1-30-25-31(27-42(28-35-21-11-13-23-40-35)29-36-22-12-14-24-41-36)38(43)37(26-30)39(32-15-5-2-6-16-32,33-17-7-3-8-18-33)34-19-9-4-10-20-34/h2-26,43H,27-29H2,1H3
InChIKeyJDZBOZXIYXGWDC-UHFFFAOYSA-N
MW561.73 g/mol
LogP8.08
Rot. Bonds10

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol (PubChem CID 102128798) has the molecular formula C39H35N3O and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol
PubChem CID102128798
Molecular FormulaC39H35N3O
Molecular Weight561.73 g/mol
Exact Mass561.28
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol
SMILESCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C39H35N3O/c1-30-25-31(27-42(28-35-21-11-13-23-40-35)29-36-22-12-14-24-41-36)38(43)37(26-30)39(32-15-5-2-6-16-32,33-17-7-3-8-18-33)34-19-9-4-10-20-34/h2-26,43H,27-29H2,1H3
InChIKeyJDZBOZXIYXGWDC-UHFFFAOYSA-N
XLogP8.08
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol (CID 102128798) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol is Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol?
The InChIKey is JDZBOZXIYXGWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O/c1-30-25-31(27-42(28-35-21-11-13-23-40-35)29-36-22-12-14-24-41-36)38(43)37(26-30)39(32-15-5-2-6-16-32,33-17-7-3-8-18-33)34-19-9-4-10-20-34/h2-26,43H,27-29H2,1H3.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol has a molecular weight of 561.73 g/mol, XLogP of 8.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol is sourced from PubChem (CID 102128798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).