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

C59H74N6O3 — CID 159251912

IUPAC2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol
SMILESCC.CCNc1nc(N)nc(NCC)n1.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(-c2ccc(CC)cc2)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C16H18.C7H14N6.3C6H6O.C2H6/c2*1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;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*5-12H,3-4H2,1-2H3;3-4H2,1-2H3,(H4,8,9,10,11,12,13);3*1-5,7H;1-2H3
InChIKeyKVKBZVJYTJXUPL-UHFFFAOYSA-N
MW915.28 g/mol
LogP14.48
Rot. Bonds10

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

2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol (PubChem CID 159251912) has the molecular formula C59H74N6O3 and a molecular weight of 915.28 g/mol. Its IUPAC name is 2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol.

Molecular Properties

Compound Name2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol
PubChem CID159251912
Molecular FormulaC59H74N6O3
Molecular Weight915.28 g/mol
Exact Mass914.58
IUPAC Name2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol
SMILESCC.CCNc1nc(N)nc(NCC)n1.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(-c2ccc(CC)cc2)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C16H18.C7H14N6.3C6H6O.C2H6/c2*1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;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*5-12H,3-4H2,1-2H3;3-4H2,1-2H3,(H4,8,9,10,11,12,13);3*1-5,7H;1-2H3
InChIKeyKVKBZVJYTJXUPL-UHFFFAOYSA-N
XLogP14.48
TPSA149.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.28
LogP ≤ 514.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol?
The IUPAC name of 2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol (CID 159251912) is 2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol.
What is the SMILES notation for 2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol?
The canonical SMILES for 2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol is CC.CCNc1nc(N)nc(NCC)n1.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(-c2ccc(CC)cc2)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of 2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol?
The InChIKey is KVKBZVJYTJXUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18.C7H14N6.3C6H6O.C2H6/c2*1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;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*5-12H,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 2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol?
2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol has a molecular weight of 915.28 g/mol, XLogP of 14.48, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-diethyl-1,3,5-triazine-2,4,6-triamine;ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);phenol is sourced from PubChem (CID 159251912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).