2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol

C38H35N9O3 — CID 135458070

IUPAC2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c2)cc1
InChIInChI=1S/C38H35N9O3/c48-38-29(23-45(25-32-9-1-5-17-39-32)26-33-10-2-6-18-40-33)21-36(44-43-31-13-15-37(16-14-31)47(49)50)22-30(38)24-46(27-34-11-3-7-19-41-34)28-35-12-4-8-20-42-35/h1-22,48H,23-28H2/b44-43+
InChIKeyNTTPLQGQKIYHIN-VGFSZAGXSA-N
MW665.76 g/mol
LogP7.70
Rot. Bonds15

About 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol

2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol (PubChem CID 135458070) has the molecular formula C38H35N9O3 and a molecular weight of 665.76 g/mol. Its IUPAC name is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol.

Molecular Properties

Compound Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol
PubChem CID135458070
Molecular FormulaC38H35N9O3
Molecular Weight665.76 g/mol
Exact Mass665.29
IUPAC Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c2)cc1
InChIInChI=1S/C38H35N9O3/c48-38-29(23-45(25-32-9-1-5-17-39-32)26-33-10-2-6-18-40-33)21-36(44-43-31-13-15-37(16-14-31)47(49)50)22-30(38)24-46(27-34-11-3-7-19-41-34)28-35-12-4-8-20-42-35/h1-22,48H,23-28H2/b44-43+
InChIKeyNTTPLQGQKIYHIN-VGFSZAGXSA-N
XLogP7.70
TPSA146.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
CID 91537531
4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid
CID 136672894
2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
CID 136730929
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol
CID 11388646
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
CID 157384836
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
5,11,17,23,29-pentakis[(4-nitrophenyl)diazenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 177492854
(4-nitrophenyl)-phenyldiazene
CID 17222
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate
CID 139169050
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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol?
The IUPAC name of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol (CID 135458070) is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol.
What is the SMILES notation for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol?
The canonical SMILES for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol is O=[N+]([O-])c1ccc(/N=N/c2cc(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c2)cc1.
What is the InChIKey of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol?
The InChIKey is NTTPLQGQKIYHIN-VGFSZAGXSA-N. The full InChI is InChI=1S/C38H35N9O3/c48-38-29(23-45(25-32-9-1-5-17-39-32)26-33-10-2-6-18-40-33)21-36(44-43-31-13-15-37(16-14-31)47(49)50)22-30(38)24-46(27-34-11-3-7-19-41-34)28-35-12-4-8-20-42-35/h1-22,48H,23-28H2/b44-43+.
What are the key properties of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol?
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol has a molecular weight of 665.76 g/mol, XLogP of 7.70, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol is sourced from PubChem (CID 135458070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).