4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine

C57H50N6O2 — CID 59533037

IUPAC4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(Oc3nc(Oc4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)nc(N(c4ccc(C)cc4)c4ccc(C)cc4)n3)cc2)cc1
InChIInChI=1S/C57H50N6O2/c1-39-7-19-45(20-8-39)61(46-21-9-40(2)10-22-46)49-31-35-53(36-32-49)64-56-58-55(63(51-27-15-43(5)16-28-51)52-29-17-44(6)18-30-52)59-57(60-56)65-54-37-33-50(34-38-54)62(47-23-11-41(3)12-24-47)48-25-13-42(4)14-26-48/h7-38H,1-6H3
InChIKeyLFFSMUNEKLGNTF-UHFFFAOYSA-N
MW851.07 g/mol
LogP15.72
Rot. Bonds13

About 4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine

4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine (PubChem CID 59533037) has the molecular formula C57H50N6O2 and a molecular weight of 851.07 g/mol. Its IUPAC name is 4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine
PubChem CID59533037
Molecular FormulaC57H50N6O2
Molecular Weight851.07 g/mol
Exact Mass850.40
IUPAC Name4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(Oc3nc(Oc4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)nc(N(c4ccc(C)cc4)c4ccc(C)cc4)n3)cc2)cc1
InChIInChI=1S/C57H50N6O2/c1-39-7-19-45(20-8-39)61(46-21-9-40(2)10-22-46)49-31-35-53(36-32-49)64-56-58-55(63(51-27-15-43(5)16-28-51)52-29-17-44(6)18-30-52)59-57(60-56)65-54-37-33-50(34-38-54)62(47-23-11-41(3)12-24-47)48-25-13-42(4)14-26-48/h7-38H,1-6H3
InChIKeyLFFSMUNEKLGNTF-UHFFFAOYSA-N
XLogP15.72
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.07
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine (CID 59533037) is 4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine is Cc1ccc(N(c2ccc(C)cc2)c2ccc(Oc3nc(Oc4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)nc(N(c4ccc(C)cc4)c4ccc(C)cc4)n3)cc2)cc1.
What is the InChIKey of 4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine?
The InChIKey is LFFSMUNEKLGNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50N6O2/c1-39-7-19-45(20-8-39)61(46-21-9-40(2)10-22-46)49-31-35-53(36-32-49)64-56-58-55(63(51-27-15-43(5)16-28-51)52-29-17-44(6)18-30-52)59-57(60-56)65-54-37-33-50(34-38-54)62(47-23-11-41(3)12-24-47)48-25-13-42(4)14-26-48/h7-38H,1-6H3.
What are the key properties of 4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine?
4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine has a molecular weight of 851.07 g/mol, XLogP of 15.72, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]-N,N-bis(4-methylphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 59533037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).