2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine

C96H141N3O12 — CID 102393949

IUPAC2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
SMILESCCCCCCOc1cc(COc2ccc(-c3nc(-c4ccc(OCc5cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c5)cc4)nc(-c4ccc(OCc5cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c5)cc4)n3)cc2)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C96H141N3O12/c1-10-19-28-37-58-100-85-67-76(68-86(101-59-38-29-20-11-2)91(85)106-64-43-34-25-16-7)73-109-82-52-46-79(47-53-82)94-97-95(80-48-54-83(55-49-80)110-74-77-69-87(102-60-39-30-21-12-3)92(107-65-44-35-26-17-8)88(70-77)103-61-40-31-22-13-4)99-96(98-94)81-50-56-84(57-51-81)111-75-78-71-89(104-62-41-32-23-14-5)93(108-66-45-36-27-18-9)90(72-78)105-63-42-33-24-15-6/h46-57,67-72H,10-45,58-66,73-75H2,1-9H3
InChIKeyXJVRORFFZVOJLH-UHFFFAOYSA-N
MW1529.19 g/mol
LogP27.24
Rot. Bonds66

About 2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine

2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine (PubChem CID 102393949) has the molecular formula C96H141N3O12 and a molecular weight of 1529.19 g/mol. Its IUPAC name is 2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
PubChem CID102393949
Molecular FormulaC96H141N3O12
Molecular Weight1529.19 g/mol
Exact Mass1528.05
IUPAC Name2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
SMILESCCCCCCOc1cc(COc2ccc(-c3nc(-c4ccc(OCc5cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c5)cc4)nc(-c4ccc(OCc5cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c5)cc4)n3)cc2)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C96H141N3O12/c1-10-19-28-37-58-100-85-67-76(68-86(101-59-38-29-20-11-2)91(85)106-64-43-34-25-16-7)73-109-82-52-46-79(47-53-82)94-97-95(80-48-54-83(55-49-80)110-74-77-69-87(102-60-39-30-21-12-3)92(107-65-44-35-26-17-8)88(70-77)103-61-40-31-22-13-4)99-96(98-94)81-50-56-84(57-51-81)111-75-78-71-89(104-62-41-32-23-14-5)93(108-66-45-36-27-18-9)90(72-78)105-63-42-33-24-15-6/h46-57,67-72H,10-45,58-66,73-75H2,1-9H3
InChIKeyXJVRORFFZVOJLH-UHFFFAOYSA-N
XLogP27.24
TPSA149.43 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds66
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.19
LogP ≤ 527.24
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

5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
CID 102393948
1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene
CID 86004555
6-[5-[4-[(3,4,5-tris-decoxyphenyl)methoxy]phenyl]thiophen-2-yl]-1,3,5-triazine-2,4-diamine
CID 102224817
6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 87802596
6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 90869407
6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 91807023
6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 91581321
N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide
CID 102146751
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine
CID 102332700
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine (CID 102393949) is 2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine is CCCCCCOc1cc(COc2ccc(-c3nc(-c4ccc(OCc5cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c5)cc4)nc(-c4ccc(OCc5cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c5)cc4)n3)cc2)cc(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine?
The InChIKey is XJVRORFFZVOJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H141N3O12/c1-10-19-28-37-58-100-85-67-76(68-86(101-59-38-29-20-11-2)91(85)106-64-43-34-25-16-7)73-109-82-52-46-79(47-53-82)94-97-95(80-48-54-83(55-49-80)110-74-77-69-87(102-60-39-30-21-12-3)92(107-65-44-35-26-17-8)88(70-77)103-61-40-31-22-13-4)99-96(98-94)81-50-56-84(57-51-81)111-75-78-71-89(104-62-41-32-23-14-5)93(108-66-45-36-27-18-9)90(72-78)105-63-42-33-24-15-6/h46-57,67-72H,10-45,58-66,73-75H2,1-9H3.
What are the key properties of 2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine?
2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine has a molecular weight of 1529.19 g/mol, XLogP of 27.24, 66 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine is sourced from PubChem (CID 102393949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).