6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine

C47H69N5 — CID 69380675

IUPAC6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCc1cc(Nc2nc(Nc3cc(CCCC)c(CCCC)c(CCCC)c3)nc(-c3ccc(CC)cc3)n2)cc(CCCC)c1CCCC
InChIInChI=1S/C47H69N5/c1-8-15-21-37-31-41(32-38(22-16-9-2)43(37)25-19-12-5)48-46-50-45(36-29-27-35(14-7)28-30-36)51-47(52-46)49-42-33-39(23-17-10-3)44(26-20-13-6)40(34-42)24-18-11-4/h27-34H,8-26H2,1-7H3,(H2,48,49,50,51,52)
InChIKeyWSFIHUJXRYLOIF-UHFFFAOYSA-N
MW704.10 g/mol
LogP13.64
Rot. Bonds24

About 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine

6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 69380675) has the molecular formula C47H69N5 and a molecular weight of 704.10 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID69380675
Molecular FormulaC47H69N5
Molecular Weight704.10 g/mol
Exact Mass703.56
IUPAC Name6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCc1cc(Nc2nc(Nc3cc(CCCC)c(CCCC)c(CCCC)c3)nc(-c3ccc(CC)cc3)n2)cc(CCCC)c1CCCC
InChIInChI=1S/C47H69N5/c1-8-15-21-37-31-41(32-38(22-16-9-2)43(37)25-19-12-5)48-46-50-45(36-29-27-35(14-7)28-30-36)51-47(52-46)49-42-33-39(23-17-10-3)44(26-20-13-6)40(34-42)24-18-11-4/h27-34H,8-26H2,1-7H3,(H2,48,49,50,51,52)
InChIKeyWSFIHUJXRYLOIF-UHFFFAOYSA-N
XLogP13.64
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.10
LogP ≤ 513.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-(4-methylphenyl)-2-N,4-N-bis(3,4,5-triheptylphenyl)-1,3,5-triazine-2,4-diamine
CID 91351410
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-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91803544
5-ethyl-1,2,3-tri(tetracosyl)benzene
CID 90881176
2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine
CID 21331405
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91596246
6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 90754029
6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 91581321
6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91802163
6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 91807023

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine (CID 69380675) is 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine is CCCCc1cc(Nc2nc(Nc3cc(CCCC)c(CCCC)c(CCCC)c3)nc(-c3ccc(CC)cc3)n2)cc(CCCC)c1CCCC.
What is the InChIKey of 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is WSFIHUJXRYLOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H69N5/c1-8-15-21-37-31-41(32-38(22-16-9-2)43(37)25-19-12-5)48-46-50-45(36-29-27-35(14-7)28-30-36)51-47(52-46)49-42-33-39(23-17-10-3)44(26-20-13-6)40(34-42)24-18-11-4/h27-34H,8-26H2,1-7H3,(H2,48,49,50,51,52).
What are the key properties of 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine?
6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 704.10 g/mol, XLogP of 13.64, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-2-N,4-N-bis(3,4,5-tributylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 69380675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).