bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol

C57H75N5O3 — CID 158542895

IUPACbis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol
SMILESCC.CCNC.CCNc1ncnc(C)n1.CCc1cccc2c(CC)cccc12.CCc1cccc2c(CC)cccc12.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C14H16.C6H10N4.3C6H6O.C3H9N.C2H6/c2*1-3-11-7-5-10-14-12(4-2)8-6-9-13(11)14;1-3-7-6-9-4-8-5(2)10-6;3*7-6-4-2-1-3-5-6;1-3-4-2;1-2/h2*5-10H,3-4H2,1-2H3;4H,3H2,1-2H3,(H,7,8,9,10);3*1-5,7H;4H,3H2,1-2H3;1-2H3
InChIKeyHOSZOSRSNBSNDU-UHFFFAOYSA-N
MW878.26 g/mol
LogP13.97
Rot. Bonds7

About bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol

bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol (PubChem CID 158542895) has the molecular formula C57H75N5O3 and a molecular weight of 878.26 g/mol. Its IUPAC name is bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol.

Molecular Properties

Compound Namebis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol
PubChem CID158542895
Molecular FormulaC57H75N5O3
Molecular Weight878.26 g/mol
Exact Mass877.59
IUPAC Namebis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol
SMILESCC.CCNC.CCNc1ncnc(C)n1.CCc1cccc2c(CC)cccc12.CCc1cccc2c(CC)cccc12.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C14H16.C6H10N4.3C6H6O.C3H9N.C2H6/c2*1-3-11-7-5-10-14-12(4-2)8-6-9-13(11)14;1-3-7-6-9-4-8-5(2)10-6;3*7-6-4-2-1-3-5-6;1-3-4-2;1-2/h2*5-10H,3-4H2,1-2H3;4H,3H2,1-2H3,(H,7,8,9,10);3*1-5,7H;4H,3H2,1-2H3;1-2H3
InChIKeyHOSZOSRSNBSNDU-UHFFFAOYSA-N
XLogP13.97
TPSA123.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.26
LogP ≤ 513.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol?
The IUPAC name of bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol (CID 158542895) is bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol.
What is the SMILES notation for bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol?
The canonical SMILES for bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol is CC.CCNC.CCNc1ncnc(C)n1.CCc1cccc2c(CC)cccc12.CCc1cccc2c(CC)cccc12.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol?
The InChIKey is HOSZOSRSNBSNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16.C6H10N4.3C6H6O.C3H9N.C2H6/c2*1-3-11-7-5-10-14-12(4-2)8-6-9-13(11)14;1-3-7-6-9-4-8-5(2)10-6;3*7-6-4-2-1-3-5-6;1-3-4-2;1-2/h2*5-10H,3-4H2,1-2H3;4H,3H2,1-2H3,(H,7,8,9,10);3*1-5,7H;4H,3H2,1-2H3;1-2H3.
What are the key properties of bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol?
bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol has a molecular weight of 878.26 g/mol, XLogP of 13.97, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-diethylnaphthalene);ethane;N-ethyl-4-methyl-1,3,5-triazin-2-amine;N-methylethanamine;phenol is sourced from PubChem (CID 158542895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).