4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol

C42H26N8O4 — CID 137258639

IUPAC4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol
SMILESOc1ccc(-c2nnc(-c3ccc4ccc5ccc(-c6nnc(-c7ccc(O)cc7)c(-c7ccc(O)cc7)n6)nc5c4n3)nc2-c2ccc(O)cc2)cc1
InChIInChI=1S/C42H26N8O4/c51-29-13-3-25(4-14-29)37-39(27-7-17-31(53)18-8-27)47-49-41(45-37)33-21-11-23-1-2-24-12-22-34(44-36(24)35(23)43-33)42-46-38(26-5-15-30(52)16-6-26)40(48-50-42)28-9-19-32(54)20-10-28/h1-22,51-54H
InChIKeyYUACIRUONPEXQF-UHFFFAOYSA-N
MW706.72 g/mol
LogP7.98
Rot. Bonds6

About 4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol

4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol (PubChem CID 137258639) has the molecular formula C42H26N8O4 and a molecular weight of 706.72 g/mol. Its IUPAC name is 4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol.

Molecular Properties

Compound Name4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol
PubChem CID137258639
Molecular FormulaC42H26N8O4
Molecular Weight706.72 g/mol
Exact Mass706.21
IUPAC Name4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol
SMILESOc1ccc(-c2nnc(-c3ccc4ccc5ccc(-c6nnc(-c7ccc(O)cc7)c(-c7ccc(O)cc7)n6)nc5c4n3)nc2-c2ccc(O)cc2)cc1
InChIInChI=1S/C42H26N8O4/c51-29-13-3-25(4-14-29)37-39(27-7-17-31(53)18-8-27)47-49-41(45-37)33-21-11-23-1-2-24-12-22-34(44-36(24)35(23)43-33)42-46-38(26-5-15-30(52)16-6-26)40(48-50-42)28-9-19-32(54)20-10-28/h1-22,51-54H
InChIKeyYUACIRUONPEXQF-UHFFFAOYSA-N
XLogP7.98
TPSA184.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.72
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol?
The IUPAC name of 4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol (CID 137258639) is 4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol.
What is the SMILES notation for 4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol?
The canonical SMILES for 4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol is Oc1ccc(-c2nnc(-c3ccc4ccc5ccc(-c6nnc(-c7ccc(O)cc7)c(-c7ccc(O)cc7)n6)nc5c4n3)nc2-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol?
The InChIKey is YUACIRUONPEXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N8O4/c51-29-13-3-25(4-14-29)37-39(27-7-17-31(53)18-8-27)47-49-41(45-37)33-21-11-23-1-2-24-12-22-34(44-36(24)35(23)43-33)42-46-38(26-5-15-30(52)16-6-26)40(48-50-42)28-9-19-32(54)20-10-28/h1-22,51-54H.
What are the key properties of 4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol?
4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol has a molecular weight of 706.72 g/mol, XLogP of 7.98, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[9-[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthrolin-2-yl]-6-(4-hydroxyphenyl)-1,2,4-triazin-5-yl]phenol is sourced from PubChem (CID 137258639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).