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

C39H35N3O2 — CID 137375454

IUPAC3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol
SMILESCCCCC(COc1cccc(O)c1)c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C39H35N3O2/c1-2-3-11-34(27-44-36-17-10-16-35(43)26-36)39-41-37(32-22-18-30(19-23-32)28-12-6-4-7-13-28)40-38(42-39)33-24-20-31(21-25-33)29-14-8-5-9-15-29/h4-10,12-26,34,43H,2-3,11,27H2,1H3
InChIKeyFQTRZEIWFBETBB-UHFFFAOYSA-N
MW577.73 g/mol
LogP9.60
Rot. Bonds11

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

3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol (PubChem CID 137375454) has the molecular formula C39H35N3O2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol.

Molecular Properties

Compound Name3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol
PubChem CID137375454
Molecular FormulaC39H35N3O2
Molecular Weight577.73 g/mol
Exact Mass577.27
IUPAC Name3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol
SMILESCCCCC(COc1cccc(O)c1)c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C39H35N3O2/c1-2-3-11-34(27-44-36-17-10-16-35(43)26-36)39-41-37(32-22-18-30(19-23-32)28-12-6-4-7-13-28)40-38(42-39)33-24-20-31(21-25-33)29-14-8-5-9-15-29/h4-10,12-26,34,43H,2-3,11,27H2,1H3
InChIKeyFQTRZEIWFBETBB-UHFFFAOYSA-N
XLogP9.60
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol?
The IUPAC name of 3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol (CID 137375454) is 3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol.
What is the SMILES notation for 3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol?
The canonical SMILES for 3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol is CCCCC(COc1cccc(O)c1)c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol?
The InChIKey is FQTRZEIWFBETBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O2/c1-2-3-11-34(27-44-36-17-10-16-35(43)26-36)39-41-37(32-22-18-30(19-23-32)28-12-6-4-7-13-28)40-38(42-39)33-24-20-31(21-25-33)29-14-8-5-9-15-29/h4-10,12-26,34,43H,2-3,11,27H2,1H3.
What are the key properties of 3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol?
3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol has a molecular weight of 577.73 g/mol, XLogP of 9.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]hexoxy]phenol is sourced from PubChem (CID 137375454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).