bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine)

C68H56N6O6 — CID 139145533

IUPACbis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine)
SMILESOc1ccc(C(c2ccccc2O)c2ccccc2O)cc1.Oc1ccc(C(c2ccccc2O)c2ccccc2O)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C19H16O3.3C10H8N2/c2*20-14-11-9-13(10-12-14)19(15-5-1-3-7-17(15)21)16-6-2-4-8-18(16)22;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*1-12,19-22H;3*1-8H
InChIKeyZLMPJSXHBQMKDS-UHFFFAOYSA-N
MW1053.23 g/mol
LogP14.40
Rot. Bonds9

About bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine)

bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine) (PubChem CID 139145533) has the molecular formula C68H56N6O6 and a molecular weight of 1053.23 g/mol. Its IUPAC name is bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine).

Molecular Properties

Compound Namebis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine)
PubChem CID139145533
Molecular FormulaC68H56N6O6
Molecular Weight1053.23 g/mol
Exact Mass1052.43
IUPAC Namebis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine)
SMILESOc1ccc(C(c2ccccc2O)c2ccccc2O)cc1.Oc1ccc(C(c2ccccc2O)c2ccccc2O)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C19H16O3.3C10H8N2/c2*20-14-11-9-13(10-12-14)19(15-5-1-3-7-17(15)21)16-6-2-4-8-18(16)22;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*1-12,19-22H;3*1-8H
InChIKeyZLMPJSXHBQMKDS-UHFFFAOYSA-N
XLogP14.40
TPSA198.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.23
LogP ≤ 514.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,6-Bis(bis(2-pyridylmethyl)aminomethyl)-4-methylphenol
CID 11756790
2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol
CID 12125964
2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
(1E,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-dipyridin-2-ylpenta-1,4-dien-3-one;(1E,4E)-1,5-dipyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1,5-dipyridin-4-ylpenta-1,4-dien-3-one;(1E,4E)-1-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 157487019
4-Tert-butyl-2-[(tert-butylamino)methyl]-6-(3-fluoro-2-pyridinyl)phenol;4-tert-butyl-2-[(tert-butylamino)methyl]-6-(5-fluoro-2-pyridinyl)phenol;4-tert-butyl-2-[(tert-butylamino)methyl]-6-(4-methyl-2-pyridinyl)phenol;4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-2-pyridinyl]phenol
CID 160855374
2-((Bis(pyridin-2-ylmethyl)amino)methyl)-6-(((2-hydroxybenzyl)(pyridin-2-ylmethyl)amino)methyl)-4-methylphenol
CID 11445866
2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 11520037
1-(2-Hydroxynaphthalen-1-yl)naphthalen-2-ol;bis(4-pyridin-4-ylpyridine)
CID 71401574
Tris(4-(4-hydroxyphenyl)phenol);bis(pyridin-2-amine)
CID 71427322
1,1,1-Tris(4-hydroxyphenyl)methane-bipyridine (1/1)
CID 85884984
4-(4-Hydroxyphenyl)phenol;bis(pyridine-4-carbonitrile)
CID 86241417
4-[1,1-Bis(4-hydroxyphenyl)-3,4-dipyridin-4-ylbutyl]phenol
CID 90918469

Frequently Asked Questions

What is the IUPAC name of bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine)?
The IUPAC name of bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine) (CID 139145533) is bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine).
What is the SMILES notation for bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine)?
The canonical SMILES for bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine) is Oc1ccc(C(c2ccccc2O)c2ccccc2O)cc1.Oc1ccc(C(c2ccccc2O)c2ccccc2O)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine)?
The InChIKey is ZLMPJSXHBQMKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16O3.3C10H8N2/c2*20-14-11-9-13(10-12-14)19(15-5-1-3-7-17(15)21)16-6-2-4-8-18(16)22;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*1-12,19-22H;3*1-8H.
What are the key properties of bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine)?
bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine) has a molecular weight of 1053.23 g/mol, XLogP of 14.40, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(2-hydroxyphenyl)-(4-hydroxyphenyl)methyl]phenol);tris(4-pyridin-4-ylpyridine) is sourced from PubChem (CID 139145533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).