3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc

C34H32N6O2Zn2 — CID 175746078

IUPAC3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc
SMILESOc1c(CN(Cc2ccccn2)Cc2ccccn2)ccc2occ(CN(Cc3ccccn3)Cc3ccccn3)c12.[Zn].[Zn]
InChIInChI=1S/C34H32N6O2.2Zn/c41-34-26(19-39(21-28-9-1-5-15-35-28)22-29-10-2-6-16-36-29)13-14-32-33(34)27(25-42-32)20-40(23-30-11-3-7-17-37-30)24-31-12-4-8-18-38-31;;/h1-18,25,41H,19-24H2;;
InChIKeyQRBFADQUTPZDHQ-UHFFFAOYSA-N
MW687.45 g/mol
LogP6.12
Rot. Bonds12

About 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc

3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc (PubChem CID 175746078) has the molecular formula C34H32N6O2Zn2 and a molecular weight of 687.45 g/mol. Its IUPAC name is 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc.

Molecular Properties

Compound Name3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc
PubChem CID175746078
Molecular FormulaC34H32N6O2Zn2
Molecular Weight687.45 g/mol
Exact Mass684.12
IUPAC Name3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc
SMILESOc1c(CN(Cc2ccccn2)Cc2ccccn2)ccc2occ(CN(Cc3ccccn3)Cc3ccccn3)c12.[Zn].[Zn]
InChIInChI=1S/C34H32N6O2.2Zn/c41-34-26(19-39(21-28-9-1-5-15-35-28)22-29-10-2-6-16-36-29)13-14-32-33(34)27(25-42-32)20-40(23-30-11-3-7-17-37-30)24-31-12-4-8-18-38-31;;/h1-18,25,41H,19-24H2;;
InChIKeyQRBFADQUTPZDHQ-UHFFFAOYSA-N
XLogP6.12
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.45
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
CID 157384836
2-[[bis(pyridin-2-ylmethyl)amino]methyl]aniline
CID 69057347
2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139162848
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol
CID 11388646
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
(E)-N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethene-1,2-diamine
CID 22115004
6-methyl-3-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]chromen-4-one
CID 46996577
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc?
The IUPAC name of 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc (CID 175746078) is 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc.
What is the SMILES notation for 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc?
The canonical SMILES for 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc is Oc1c(CN(Cc2ccccn2)Cc2ccccn2)ccc2occ(CN(Cc3ccccn3)Cc3ccccn3)c12.[Zn].[Zn].
What is the InChIKey of 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc?
The InChIKey is QRBFADQUTPZDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O2.2Zn/c41-34-26(19-39(21-28-9-1-5-15-35-28)22-29-10-2-6-16-36-29)13-14-32-33(34)27(25-42-32)20-40(23-30-11-3-7-17-37-30)24-31-12-4-8-18-38-31;;/h1-18,25,41H,19-24H2;;.
What are the key properties of 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc?
3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc has a molecular weight of 687.45 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc is sourced from PubChem (CID 175746078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).