4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium

C57H47NO4 — CID 153401487

IUPAC4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium
SMILESCc1ccc([N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-]c1ccc(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C32H26O4.C25H22N/c33-27-13-5-23(6-14-27)31(24-7-15-28(34)16-8-24)21-1-2-22(4-3-21)32(25-9-17-29(35)18-10-25)26-11-19-30(36)20-12-26;1-21-17-19-25(20-18-21)26(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h1-20,31-36H;2-20H,1H3/q;+1/p-1
InChIKeyOUSBOHLPAVROFZ-UHFFFAOYSA-M
MW810.01 g/mol
LogP13.53
Rot. Bonds10

About 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium

4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium (PubChem CID 153401487) has the molecular formula C57H47NO4 and a molecular weight of 810.01 g/mol. Its IUPAC name is 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium.

Molecular Properties

Compound Name4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium
PubChem CID153401487
Molecular FormulaC57H47NO4
Molecular Weight810.01 g/mol
Exact Mass809.35
IUPAC Name4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium
SMILESCc1ccc([N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-]c1ccc(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C32H26O4.C25H22N/c33-27-13-5-23(6-14-27)31(24-7-15-28(34)16-8-24)21-1-2-22(4-3-21)32(25-9-17-29(35)18-10-25)26-11-19-30(36)20-12-26;1-21-17-19-25(20-18-21)26(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h1-20,31-36H;2-20H,1H3/q;+1/p-1
InChIKeyOUSBOHLPAVROFZ-UHFFFAOYSA-M
XLogP13.53
TPSA83.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.01
LogP ≤ 513.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium?
The IUPAC name of 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium (CID 153401487) is 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium.
What is the SMILES notation for 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium?
The canonical SMILES for 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium is Cc1ccc([N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[O-]c1ccc(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium?
The InChIKey is OUSBOHLPAVROFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H26O4.C25H22N/c33-27-13-5-23(6-14-27)31(24-7-15-28(34)16-8-24)21-1-2-22(4-3-21)32(25-9-17-29(35)18-10-25)26-11-19-30(36)20-12-26;1-21-17-19-25(20-18-21)26(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h1-20,31-36H;2-20H,1H3/q;+1/p-1.
What are the key properties of 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium?
4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium has a molecular weight of 810.01 g/mol, XLogP of 13.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenolate;(4-methylphenyl)-triphenylazanium is sourced from PubChem (CID 153401487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).