bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol

C47H66N6O3 — CID 158422882

IUPACbis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol
SMILESCC.CCNc1nc(N)nc(NCC)n1.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C10H14.C7H14N6.3C6H6O.C2H6/c2*1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-11-5(8)12-7(13-6)10-4-2;3*7-6-4-2-1-3-5-6;1-2/h2*5-8H,3-4H2,1-2H3;3-4H2,1-2H3,(H4,8,9,10,11,12,13);3*1-5,7H;1-2H3
InChIKeyHARWCWFWFHYXRD-UHFFFAOYSA-N
MW763.08 g/mol
LogP11.14
Rot. Bonds8

About bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol

bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol (PubChem CID 158422882) has the molecular formula C47H66N6O3 and a molecular weight of 763.08 g/mol. Its IUPAC name is bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol.

Molecular Properties

Compound Namebis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol
PubChem CID158422882
Molecular FormulaC47H66N6O3
Molecular Weight763.08 g/mol
Exact Mass762.52
IUPAC Namebis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol
SMILESCC.CCNc1nc(N)nc(NCC)n1.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C10H14.C7H14N6.3C6H6O.C2H6/c2*1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-11-5(8)12-7(13-6)10-4-2;3*7-6-4-2-1-3-5-6;1-2/h2*5-8H,3-4H2,1-2H3;3-4H2,1-2H3,(H4,8,9,10,11,12,13);3*1-5,7H;1-2H3
InChIKeyHARWCWFWFHYXRD-UHFFFAOYSA-N
XLogP11.14
TPSA149.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.08
LogP ≤ 511.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol?
The IUPAC name of bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol (CID 158422882) is bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol.
What is the SMILES notation for bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol?
The canonical SMILES for bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol is CC.CCNc1nc(N)nc(NCC)n1.CCc1ccc(CC)cc1.CCc1ccc(CC)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol?
The InChIKey is HARWCWFWFHYXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.C7H14N6.3C6H6O.C2H6/c2*1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-11-5(8)12-7(13-6)10-4-2;3*7-6-4-2-1-3-5-6;1-2/h2*5-8H,3-4H2,1-2H3;3-4H2,1-2H3,(H4,8,9,10,11,12,13);3*1-5,7H;1-2H3.
What are the key properties of bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol?
bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol has a molecular weight of 763.08 g/mol, XLogP of 11.14, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-diethylbenzene);2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;phenol is sourced from PubChem (CID 158422882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).