4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol

C39H33N3O6 — CID 140912996

IUPAC4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol
SMILESOc1ccc(Oc2ccc(N3CN(c4ccc(Oc5ccc(O)cc5)cc4)CN(c4ccc(Oc5ccc(O)cc5)cc4)C3)cc2)cc1
InChIInChI=1S/C39H33N3O6/c43-31-7-19-37(20-8-31)46-34-13-1-28(2-14-34)40-25-41(29-3-15-35(16-4-29)47-38-21-9-32(44)10-22-38)27-42(26-40)30-5-17-36(18-6-30)48-39-23-11-33(45)12-24-39/h1-24,43-45H,25-27H2
InChIKeyKRDRXHBVFNTFLX-UHFFFAOYSA-N
MW639.71 g/mol
LogP8.89
Rot. Bonds9

About 4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol

4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol (PubChem CID 140912996) has the molecular formula C39H33N3O6 and a molecular weight of 639.71 g/mol. Its IUPAC name is 4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol.

Molecular Properties

Compound Name4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol
PubChem CID140912996
Molecular FormulaC39H33N3O6
Molecular Weight639.71 g/mol
Exact Mass639.24
IUPAC Name4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol
SMILESOc1ccc(Oc2ccc(N3CN(c4ccc(Oc5ccc(O)cc5)cc4)CN(c4ccc(Oc5ccc(O)cc5)cc4)C3)cc2)cc1
InChIInChI=1S/C39H33N3O6/c43-31-7-19-37(20-8-31)46-34-13-1-28(2-14-34)40-25-41(29-3-15-35(16-4-29)47-38-21-9-32(44)10-22-38)27-42(26-40)30-5-17-36(18-6-30)48-39-23-11-33(45)12-24-39/h1-24,43-45H,25-27H2
InChIKeyKRDRXHBVFNTFLX-UHFFFAOYSA-N
XLogP8.89
TPSA98.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol with MolForge

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Related Compounds

4-[3,5-bis(4-hydroxyphenyl)-1,3,5-triazinan-1-yl]phenol
CID 130393627
bis(4-(4-hydroxyphenoxy)phenol);hydrate
CID 67711282
ethane-1,2-diol;4-(4-hydroxyphenoxy)phenol
CID 68628937
4-(4-iodophenoxy)phenol
CID 12940617
5-[3-(3,5-dihydroxyphenoxy)-5-(4-hydroxyphenoxy)phenoxy]benzene-1,3-diol
CID 139830617
bis(1-[4-(4-hydroxyphenoxy)phenyl]pyrrole-2,5-dione);propane
CID 158451070
4-[4-(4-tert-butylphenoxy)phenoxy]phenol
CID 143727417
4-(4-prop-2-enylphenoxy)phenol
CID 141330239
4-(4-hydroxyphenoxy)phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 161283209
4-[4-(sulfanylamino)phenoxy]phenol
CID 142074984
4-(4-phosphanylpiperazin-1-yl)phenol
CID 129203911
4-(4-hydroxyphenoxy)benzamide
CID 60869896

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol?
The IUPAC name of 4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol (CID 140912996) is 4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol.
What is the SMILES notation for 4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol?
The canonical SMILES for 4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol is Oc1ccc(Oc2ccc(N3CN(c4ccc(Oc5ccc(O)cc5)cc4)CN(c4ccc(Oc5ccc(O)cc5)cc4)C3)cc2)cc1.
What is the InChIKey of 4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol?
The InChIKey is KRDRXHBVFNTFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O6/c43-31-7-19-37(20-8-31)46-34-13-1-28(2-14-34)40-25-41(29-3-15-35(16-4-29)47-38-21-9-32(44)10-22-38)27-42(26-40)30-5-17-36(18-6-30)48-39-23-11-33(45)12-24-39/h1-24,43-45H,25-27H2.
What are the key properties of 4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol?
4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol has a molecular weight of 639.71 g/mol, XLogP of 8.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol is sourced from PubChem (CID 140912996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).