bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane

C65H78N6O8 — CID 160511620

IUPACbis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane
SMILESC.CCCCOCC(O)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.CCCCOCC(O)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
InChIInChI=1S/2C32H37N3O4.CH4/c2*1-6-7-14-38-18-24(36)19-39-25-10-13-28(29(37)17-25)32-34-30(26-11-8-20(2)15-22(26)4)33-31(35-32)27-12-9-21(3)16-23(27)5;/h2*8-13,15-17,24,36-37H,6-7,14,18-19H2,1-5H3;1H4
InChIKeyQTCSQVOAIKYYHC-UHFFFAOYSA-N
MW1071.37 g/mol
LogP13.37
Rot. Bonds22

About bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane

bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane (PubChem CID 160511620) has the molecular formula C65H78N6O8 and a molecular weight of 1071.37 g/mol. Its IUPAC name is bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane.

Molecular Properties

Compound Namebis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane
PubChem CID160511620
Molecular FormulaC65H78N6O8
Molecular Weight1071.37 g/mol
Exact Mass1070.59
IUPAC Namebis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane
SMILESC.CCCCOCC(O)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.CCCCOCC(O)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
InChIInChI=1S/2C32H37N3O4.CH4/c2*1-6-7-14-38-18-24(36)19-39-25-10-13-28(29(37)17-25)32-34-30(26-11-8-20(2)15-22(26)4)33-31(35-32)27-12-9-21(3)16-23(27)5;/h2*8-13,15-17,24,36-37H,6-7,14,18-19H2,1-5H3;1H4
InChIKeyQTCSQVOAIKYYHC-UHFFFAOYSA-N
XLogP13.37
TPSA195.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.37
LogP ≤ 513.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol
CID 155733634
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-dodecoxyphenol;5-(3-butoxy-2-hydroxypropoxy)-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenol;methane
CID 139606045
2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol
CID 135843595
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol;5-butoxy-2-[4-(4-butoxy-2-hydroxyphenyl)-6-(2,4-dibutoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 136595116
2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol
CID 137257294
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol
CID 137148439
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[(2S)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropoxy]phenol
CID 137157412
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol
CID 135736962
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol
CID 135828198
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 161357419
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[2-hydroxy-3-(12-iodopentacosan-12-yloxy)propoxy]phenol
CID 136598751
2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol
CID 163672968

Frequently Asked Questions

What is the IUPAC name of bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane?
The IUPAC name of bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane (CID 160511620) is bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane.
What is the SMILES notation for bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane?
The canonical SMILES for bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane is C.CCCCOCC(O)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.CCCCOCC(O)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.
What is the InChIKey of bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane?
The InChIKey is QTCSQVOAIKYYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H37N3O4.CH4/c2*1-6-7-14-38-18-24(36)19-39-25-10-13-28(29(37)17-25)32-34-30(26-11-8-20(2)15-22(26)4)33-31(35-32)27-12-9-21(3)16-23(27)5;/h2*8-13,15-17,24,36-37H,6-7,14,18-19H2,1-5H3;1H4.
What are the key properties of bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane?
bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane has a molecular weight of 1071.37 g/mol, XLogP of 13.37, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane is sourced from PubChem (CID 160511620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).