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

C41H39N3O2 — CID 135415896

IUPAC2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol
SMILESCCCCC(CC)COc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C41H39N3O2/c1-3-5-12-29(4-2)28-46-36-25-26-37(38(45)27-36)41-43-39(34-21-17-32(18-22-34)30-13-8-6-9-14-30)42-40(44-41)35-23-19-33(20-24-35)31-15-10-7-11-16-31/h6-11,13-27,29,45H,3-5,12,28H2,1-2H3
InChIKeyZBUFTVMOMCQOFV-UHFFFAOYSA-N
MW605.78 g/mol
LogP10.51
Rot. Bonds12

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

2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol (PubChem CID 135415896) has the molecular formula C41H39N3O2 and a molecular weight of 605.78 g/mol. Its IUPAC name is 2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol.

Molecular Properties

Compound Name2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol
PubChem CID135415896
Molecular FormulaC41H39N3O2
Molecular Weight605.78 g/mol
Exact Mass605.30
IUPAC Name2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol
SMILESCCCCC(CC)COc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C41H39N3O2/c1-3-5-12-29(4-2)28-46-36-25-26-37(38(45)27-36)41-43-39(34-21-17-32(18-22-34)30-13-8-6-9-14-30)42-40(44-41)35-23-19-33(20-24-35)31-15-10-7-11-16-31/h6-11,13-27,29,45H,3-5,12,28H2,1-2H3
InChIKeyZBUFTVMOMCQOFV-UHFFFAOYSA-N
XLogP10.51
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol?
The IUPAC name of 2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol (CID 135415896) is 2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol.
What is the SMILES notation for 2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol?
The canonical SMILES for 2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol is CCCCC(CC)COc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.
What is the InChIKey of 2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol?
The InChIKey is ZBUFTVMOMCQOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O2/c1-3-5-12-29(4-2)28-46-36-25-26-37(38(45)27-36)41-43-39(34-21-17-32(18-22-34)30-13-8-6-9-14-30)42-40(44-41)35-23-19-33(20-24-35)31-15-10-7-11-16-31/h6-11,13-27,29,45H,3-5,12,28H2,1-2H3.
What are the key properties of 2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol?
2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol has a molecular weight of 605.78 g/mol, XLogP of 10.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol is sourced from PubChem (CID 135415896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).