bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane

C57H99N3O3 — CID 160918309

IUPACbis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane
SMILESCC.CCC.CCC.CCC.CCCCCCCCCCCC.CCCCCCCCCCCC.COc1ccccc1-c1nc(-c2ccccc2O)nc(-c2ccccc2O)n1
InChIInChI=1S/C22H17N3O3.2C12H26.3C3H8.C2H6/c1-28-19-13-7-4-10-16(19)22-24-20(14-8-2-5-11-17(14)26)23-21(25-22)15-9-3-6-12-18(15)27;2*1-3-5-7-9-11-12-10-8-6-4-2;3*1-3-2;1-2/h2-13,26-27H,1H3;2*3-12H2,1-2H3;3*3H2,1-2H3;1-2H3
InChIKeySRRVPNLZZGUJRB-UHFFFAOYSA-N
MW874.44 g/mol
LogP19.42
Rot. Bonds22

About bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane

bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane (PubChem CID 160918309) has the molecular formula C57H99N3O3 and a molecular weight of 874.44 g/mol. Its IUPAC name is bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane.

Molecular Properties

Compound Namebis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane
PubChem CID160918309
Molecular FormulaC57H99N3O3
Molecular Weight874.44 g/mol
Exact Mass873.77
IUPAC Namebis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane
SMILESCC.CCC.CCC.CCC.CCCCCCCCCCCC.CCCCCCCCCCCC.COc1ccccc1-c1nc(-c2ccccc2O)nc(-c2ccccc2O)n1
InChIInChI=1S/C22H17N3O3.2C12H26.3C3H8.C2H6/c1-28-19-13-7-4-10-16(19)22-24-20(14-8-2-5-11-17(14)26)23-21(25-22)15-9-3-6-12-18(15)27;2*1-3-5-7-9-11-12-10-8-6-4-2;3*1-3-2;1-2/h2-13,26-27H,1H3;2*3-12H2,1-2H3;3*3H2,1-2H3;1-2H3
InChIKeySRRVPNLZZGUJRB-UHFFFAOYSA-N
XLogP19.42
TPSA88.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.44
LogP ≤ 519.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methoxyphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenol
CID 154527419
2-[4-butoxy-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 163676700
2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol
CID 136913141
4-[4-(2-hydroxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-dimethoxyphenol
CID 143193670
2-(2-fluoro-3-methoxyphenyl)phenol
CID 53218569
2-(4-dodecoxy-2-methoxyphenyl)-4,6-diphenyl-1,3,5-triazine
CID 101057041
4-(2-methoxyphenyl)-6-propyl-1,3,5-triazin-2-amine
CID 63867600
4-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;2-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol;2-[4,6-bis(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 162105145
4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 135843600
2-tridecoxyphenol
CID 67178320
4-[4-(2-hydroxy-4-methoxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 136946080
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82208051

Frequently Asked Questions

What is the IUPAC name of bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane?
The IUPAC name of bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane (CID 160918309) is bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane.
What is the SMILES notation for bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane?
The canonical SMILES for bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane is CC.CCC.CCC.CCC.CCCCCCCCCCCC.CCCCCCCCCCCC.COc1ccccc1-c1nc(-c2ccccc2O)nc(-c2ccccc2O)n1.
What is the InChIKey of bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane?
The InChIKey is SRRVPNLZZGUJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3.2C12H26.3C3H8.C2H6/c1-28-19-13-7-4-10-16(19)22-24-20(14-8-2-5-11-17(14)26)23-21(25-22)15-9-3-6-12-18(15)27;2*1-3-5-7-9-11-12-10-8-6-4-2;3*1-3-2;1-2/h2-13,26-27H,1H3;2*3-12H2,1-2H3;3*3H2,1-2H3;1-2H3.
What are the key properties of bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane?
bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane has a molecular weight of 874.44 g/mol, XLogP of 19.42, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dodecane);ethane;2-[4-(2-hydroxyphenyl)-6-(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;propane is sourced from PubChem (CID 160918309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).