2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium

C57H55NO7 — CID 153401547

IUPAC2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium
SMILESCOc1ccc([N+](c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1ccc(O)c(Cc2cccc(Cc3cc(C)cc(Cc4cc(C)ccc4O)c3O)c2[O-])c1
InChIInChI=1S/C30H30O4.C27H26NO3/c1-18-7-9-27(31)23(11-18)15-21-5-4-6-22(29(21)33)16-25-13-20(3)14-26(30(25)34)17-24-12-19(2)8-10-28(24)32;1-29-25-15-9-22(10-16-25)28(21-7-5-4-6-8-21,23-11-17-26(30-2)18-12-23)24-13-19-27(31-3)20-14-24/h4-14,31-34H,15-17H2,1-3H3;4-20H,1-3H3/q;+1/p-1
InChIKeyMVUASIQRZHGHLQ-UHFFFAOYSA-M
MW866.07 g/mol
LogP12.59
Rot. Bonds13

About 2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium

2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium (PubChem CID 153401547) has the molecular formula C57H55NO7 and a molecular weight of 866.07 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium.

Molecular Properties

Compound Name2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium
PubChem CID153401547
Molecular FormulaC57H55NO7
Molecular Weight866.07 g/mol
Exact Mass865.40
IUPAC Name2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium
SMILESCOc1ccc([N+](c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1ccc(O)c(Cc2cccc(Cc3cc(C)cc(Cc4cc(C)ccc4O)c3O)c2[O-])c1
InChIInChI=1S/C30H30O4.C27H26NO3/c1-18-7-9-27(31)23(11-18)15-21-5-4-6-22(29(21)33)16-25-13-20(3)14-26(30(25)34)17-24-12-19(2)8-10-28(24)32;1-29-25-15-9-22(10-16-25)28(21-7-5-4-6-8-21,23-11-17-26(30-2)18-12-23)24-13-19-27(31-3)20-14-24/h4-14,31-34H,15-17H2,1-3H3;4-20H,1-3H3/q;+1/p-1
InChIKeyMVUASIQRZHGHLQ-UHFFFAOYSA-M
XLogP12.59
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.07
LogP ≤ 512.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[(2,4-dihydroxyphenyl)methyl]-4-methylphenolate;(4-methoxyphenyl)-triphenylazanium
CID 153401536
2,6-bis[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;phosphane
CID 174155977
4-[[4-hydroxy-3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]-phenylmethyl]-2,6-bis[(2-hydroxy-5-methylphenyl)methyl]phenol
CID 18949647
2-[(2-hydroxy-5-methylphenyl)methyl]-4-methyl-6-nitrophenol
CID 15574255
4-ethyl-2,6-bis[(2-hydroxy-5-methylphenyl)methyl]phenol
CID 150105326
2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 10894744
4-[[2-hydroxy-3-[(2-hydroxyphenyl)methyl]-5-methylphenyl]methyl]benzene-1,3-diol
CID 138718814
2-tert-butyl-6-[(2-hydroxy-5-methylphenyl)methyl]phenol
CID 86162774
2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol
CID 81371547
2-[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;tetrachlorotungsten
CID 153466850
2-[2-(2-hydroxyphenyl)ethyl]-4-methylphenol
CID 154267038
4-methoxy-2-[(4-methoxyphenyl)methyl]phenol
CID 67461298

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium?
The IUPAC name of 2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium (CID 153401547) is 2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium.
What is the SMILES notation for 2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium?
The canonical SMILES for 2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium is COc1ccc([N+](c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.Cc1ccc(O)c(Cc2cccc(Cc3cc(C)cc(Cc4cc(C)ccc4O)c3O)c2[O-])c1.
What is the InChIKey of 2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium?
The InChIKey is MVUASIQRZHGHLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30O4.C27H26NO3/c1-18-7-9-27(31)23(11-18)15-21-5-4-6-22(29(21)33)16-25-13-20(3)14-26(30(25)34)17-24-12-19(2)8-10-28(24)32;1-29-25-15-9-22(10-16-25)28(21-7-5-4-6-8-21,23-11-17-26(30-2)18-12-23)24-13-19-27(31-3)20-14-24/h4-14,31-34H,15-17H2,1-3H3;4-20H,1-3H3/q;+1/p-1.
What are the key properties of 2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium?
2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium has a molecular weight of 866.07 g/mol, XLogP of 12.59, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]phenolate;tris(4-methoxyphenyl)-phenylazanium is sourced from PubChem (CID 153401547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).