5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol

C45H63N3O5 — CID 137127599

About 5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol

5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol (PubChem CID 137127599) has the molecular formula C45H63N3O5 and a molecular weight of 726.02 g/mol. Its IUPAC name is 5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol.

Molecular Properties

• Compound Name: 5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol
• PubChem CID: 137127599
• Molecular Formula: C45H63N3O5
• Molecular Weight: 726.02 g/mol
• Exact Mass: 725.48
• IUPAC Name: 5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol
• SMILES: CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCC(CC)CCCC)cc3O)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)cc1
• InChI: InChI=1S/C45H63N3O5/c1-7-13-16-32(10-4)29-51-36-21-19-35(20-22-36)43-46-44(39-25-23-37(27-41(39)49)52-30-33(11-5)17-14-8-2)48-45(47-43)40-26-24-38(28-42(40)50)53-31-34(12-6)18-15-9-3/h19-28,32-34,49-50H,7-18,29-31H2,1-6H3
• InChIKey: COAMWDBTHWZMOT-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 106.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.02
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol?

The IUPAC name of 5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol (CID 137127599) is 5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol.

What is the SMILES notation for 5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol?

The canonical SMILES for 5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol is CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCC(CC)CCCC)cc3O)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)cc1.

What is the InChIKey of 5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol?

The InChIKey is COAMWDBTHWZMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N3O5/c1-7-13-16-32(10-4)29-51-36-21-19-35(20-22-36)43-46-44(39-25-23-37(27-41(39)49)52-30-33(11-5)17-14-8-2)48-45(47-43)40-26-24-38(28-42(40)50)53-31-34(12-6)18-15-9-3/h19-28,32-34,49-50H,7-18,29-31H2,1-6H3.

What are the key properties of 5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol?

5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol has a molecular weight of 726.02 g/mol, XLogP of 12.07, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 137127599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).