4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol

C21H21N3O3 — CID 130393627

IUPAC4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol
SMILESOc1ccc(N2CN(c3ccc(O)cc3)CN(c3ccc(O)cc3)C2)cc1
InChIInChI=1S/C21H21N3O3/c25-19-7-1-16(2-8-19)22-13-23(17-3-9-20(26)10-4-17)15-24(14-22)18-5-11-21(27)12-6-18/h1-12,25-27H,13-15H2
InChIKeyPFYSEMNZYHCWQQ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.51
Rot. Bonds3

About 4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol

4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol (PubChem CID 130393627) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol.

Molecular Properties

Compound Name4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol
PubChem CID130393627
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol
SMILESOc1ccc(N2CN(c3ccc(O)cc3)CN(c3ccc(O)cc3)C2)cc1
InChIInChI=1S/C21H21N3O3/c25-19-7-1-16(2-8-19)22-13-23(17-3-9-20(26)10-4-17)15-24(14-22)18-5-11-21(27)12-6-18/h1-12,25-27H,13-15H2
InChIKeyPFYSEMNZYHCWQQ-UHFFFAOYSA-N
XLogP3.51
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol?
The IUPAC name of 4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol (CID 130393627) is 4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol.
What is the SMILES notation for 4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol?
The canonical SMILES for 4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol is Oc1ccc(N2CN(c3ccc(O)cc3)CN(c3ccc(O)cc3)C2)cc1.
What is the InChIKey of 4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol?
The InChIKey is PFYSEMNZYHCWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-19-7-1-16(2-8-19)22-13-23(17-3-9-20(26)10-4-17)15-24(14-22)18-5-11-21(27)12-6-18/h1-12,25-27H,13-15H2.
What are the key properties of 4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol?
4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol has a molecular weight of 363.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol is sourced from PubChem (CID 130393627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).