2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine

C51H48N6O9 — CID 167563213

IUPAC2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine
SMILESCCCCCCc1ccc(Oc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1.COc1ccc(Oc2nc(Oc3ccc(OC)cc3)nc(Oc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C27H27N3O3.C24H21N3O6/c1-2-3-4-7-12-21-17-19-24(20-18-21)33-27-29-25(31-22-13-8-5-9-14-22)28-26(30-27)32-23-15-10-6-11-16-23;1-28-16-4-10-19(11-5-16)31-22-25-23(32-20-12-6-17(29-2)7-13-20)27-24(26-22)33-21-14-8-18(30-3)9-15-21/h5-6,8-11,13-20H,2-4,7,12H2,1H3;4-15H,1-3H3
InChIKeyDXYVOBNIUJSUTP-UHFFFAOYSA-N
MW888.98 g/mol
LogP12.65
Rot. Bonds20

About 2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine

2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine (PubChem CID 167563213) has the molecular formula C51H48N6O9 and a molecular weight of 888.98 g/mol. Its IUPAC name is 2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine
PubChem CID167563213
Molecular FormulaC51H48N6O9
Molecular Weight888.98 g/mol
Exact Mass888.35
IUPAC Name2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine
SMILESCCCCCCc1ccc(Oc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1.COc1ccc(Oc2nc(Oc3ccc(OC)cc3)nc(Oc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C27H27N3O3.C24H21N3O6/c1-2-3-4-7-12-21-17-19-24(20-18-21)33-27-29-25(31-22-13-8-5-9-14-22)28-26(30-27)32-23-15-10-6-11-16-23;1-28-16-4-10-19(11-5-16)31-22-25-23(32-20-12-6-17(29-2)7-13-20)27-24(26-22)33-21-14-8-18(30-3)9-15-21/h5-6,8-11,13-20H,2-4,7,12H2,1H3;4-15H,1-3H3
InChIKeyDXYVOBNIUJSUTP-UHFFFAOYSA-N
XLogP12.65
TPSA160.41 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.98
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-hexyl-4-[2-(4-hexylphenyl)propan-2-yl]benzene;1-methoxy-4-(2-phenylpropan-2-yl)benzene;1-octyl-4-[2-(4-octylphenyl)propan-2-yl]benzene
CID 123210298
bis(4-dodecylphenyl) phenyl phosphite
CID 154294931
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
octacosylbenzene
CID 14228596
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine?
The IUPAC name of 2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine (CID 167563213) is 2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine.
What is the SMILES notation for 2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine?
The canonical SMILES for 2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine is CCCCCCc1ccc(Oc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1.COc1ccc(Oc2nc(Oc3ccc(OC)cc3)nc(Oc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine?
The InChIKey is DXYVOBNIUJSUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3.C24H21N3O6/c1-2-3-4-7-12-21-17-19-24(20-18-21)33-27-29-25(31-22-13-8-5-9-14-22)28-26(30-27)32-23-15-10-6-11-16-23;1-28-16-4-10-19(11-5-16)31-22-25-23(32-20-12-6-17(29-2)7-13-20)27-24(26-22)33-21-14-8-18(30-3)9-15-21/h5-6,8-11,13-20H,2-4,7,12H2,1H3;4-15H,1-3H3.
What are the key properties of 2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine?
2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine has a molecular weight of 888.98 g/mol, XLogP of 12.65, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenoxy)-4,6-diphenoxy-1,3,5-triazine;2,4,6-tris(4-methoxyphenoxy)-1,3,5-triazine is sourced from PubChem (CID 167563213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).