benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate

C44H37NO3 — CID 153401488

IUPACbenzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate
SMILES[O-]c1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.c1ccc(C[N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22N.C19H16O3/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-20H,21H2;1-12,19-22H/q+1;/p-1
InChIKeyZGBYYUCGORFONO-UHFFFAOYSA-M
MW627.78 g/mol
LogP10.21
Rot. Bonds8

About benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate

benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate (PubChem CID 153401488) has the molecular formula C44H37NO3 and a molecular weight of 627.78 g/mol. Its IUPAC name is benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate.

Molecular Properties

Compound Namebenzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate
PubChem CID153401488
Molecular FormulaC44H37NO3
Molecular Weight627.78 g/mol
Exact Mass627.28
IUPAC Namebenzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate
SMILES[O-]c1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.c1ccc(C[N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22N.C19H16O3/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-20H,21H2;1-12,19-22H/q+1;/p-1
InChIKeyZGBYYUCGORFONO-UHFFFAOYSA-M
XLogP10.21
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate?
The IUPAC name of benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate (CID 153401488) is benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate.
What is the SMILES notation for benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate?
The canonical SMILES for benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate is [O-]c1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.c1ccc(C[N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate?
The InChIKey is ZGBYYUCGORFONO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N.C19H16O3/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-20H,21H2;1-12,19-22H/q+1;/p-1.
What are the key properties of benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate?
benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate has a molecular weight of 627.78 g/mol, XLogP of 10.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate is sourced from PubChem (CID 153401488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).