bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine

C52H48N2O6 — CID 139058432

IUPACbis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C20H18O3.C12H12N2/c2*1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*2-13,21-23H,1H3;3-10H,1-2H2
InChIKeyUIMLLHDYKQVBLT-UHFFFAOYSA-N
MW796.96 g/mol
LogP10.58
Rot. Bonds9

About bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine

bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine (PubChem CID 139058432) has the molecular formula C52H48N2O6 and a molecular weight of 796.96 g/mol. Its IUPAC name is bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine.

Molecular Properties

Compound Namebis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine
PubChem CID139058432
Molecular FormulaC52H48N2O6
Molecular Weight796.96 g/mol
Exact Mass796.35
IUPAC Namebis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C20H18O3.C12H12N2/c2*1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*2-13,21-23H,1H3;3-10H,1-2H2
InChIKeyUIMLLHDYKQVBLT-UHFFFAOYSA-N
XLogP10.58
TPSA147.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.96
LogP ≤ 510.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine?
The IUPAC name of bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine (CID 139058432) is bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine.
What is the SMILES notation for bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine?
The canonical SMILES for bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine is CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine?
The InChIKey is UIMLLHDYKQVBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18O3.C12H12N2/c2*1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*2-13,21-23H,1H3;3-10H,1-2H2.
What are the key properties of bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine?
bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine has a molecular weight of 796.96 g/mol, XLogP of 10.58, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);4-(2-pyridin-4-ylethyl)pyridine is sourced from PubChem (CID 139058432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).