2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol

C42H38N6O — CID 11388646

IUPAC2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol
SMILESOc1c(CN(Cc2ccccn2)Cc2ccccn2)cc(-c2ccc3ccccc3c2)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C42H38N6O/c49-42-36(26-47(28-38-13-3-7-19-43-38)29-39-14-4-8-20-44-39)24-35(34-18-17-32-11-1-2-12-33(32)23-34)25-37(42)27-48(30-40-15-5-9-21-45-40)31-41-16-6-10-22-46-41/h1-25,49H,26-31H2
InChIKeyYFKLRRNDWZTEIX-UHFFFAOYSA-N
MW642.81 g/mol
LogP8.20
Rot. Bonds13

About 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol

2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol (PubChem CID 11388646) has the molecular formula C42H38N6O and a molecular weight of 642.81 g/mol. Its IUPAC name is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol.

Molecular Properties

Compound Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol
PubChem CID11388646
Molecular FormulaC42H38N6O
Molecular Weight642.81 g/mol
Exact Mass642.31
IUPAC Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol
SMILESOc1c(CN(Cc2ccccn2)Cc2ccccn2)cc(-c2ccc3ccccc3c2)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C42H38N6O/c49-42-36(26-47(28-38-13-3-7-19-43-38)29-39-14-4-8-20-44-39)24-35(34-18-17-32-11-1-2-12-33(32)23-34)25-37(42)27-48(30-40-15-5-9-21-45-40)31-41-16-6-10-22-46-41/h1-25,49H,26-31H2
InChIKeyYFKLRRNDWZTEIX-UHFFFAOYSA-N
XLogP8.20
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.81
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
CID 157384836
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;bis(ethane-1,1-diol);manganese
CID 153499818
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495
2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)
CID 59077179
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
CID 91537531
4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 123473084
3-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]phenol
CID 132520123
2-[[bis(pyridin-2-ylmethyl)amino]methyl]aniline
CID 69057347
bis(N-(anthracen-9-ylmethyl)-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);cobalt
CID 10079223

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol?
The IUPAC name of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol (CID 11388646) is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol.
What is the SMILES notation for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol?
The canonical SMILES for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol is Oc1c(CN(Cc2ccccn2)Cc2ccccn2)cc(-c2ccc3ccccc3c2)cc1CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol?
The InChIKey is YFKLRRNDWZTEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N6O/c49-42-36(26-47(28-38-13-3-7-19-43-38)29-39-14-4-8-20-44-39)24-35(34-18-17-32-11-1-2-12-33(32)23-34)25-37(42)27-48(30-40-15-5-9-21-45-40)31-41-16-6-10-22-46-41/h1-25,49H,26-31H2.
What are the key properties of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol?
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol has a molecular weight of 642.81 g/mol, XLogP of 8.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol is sourced from PubChem (CID 11388646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).