N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline

C42H40N2O — CID 23593145

IUPACN-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline
SMILESCc1ccc(-c2ccc(N(c3ccc(Oc4ccc(N(C)c5ccc(C)c(C)c5)cc4)cc3)c3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C42H40N2O/c1-29-7-11-34(12-8-29)35-13-17-37(18-14-35)44(40-16-10-31(3)33(5)28-40)38-21-25-42(26-22-38)45-41-23-19-36(20-24-41)43(6)39-15-9-30(2)32(4)27-39/h7-28H,1-6H3
InChIKeyWPZOOURKXBRCNE-UHFFFAOYSA-N
MW588.80 g/mol
LogP11.93
Rot. Bonds8

About N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline

N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline (PubChem CID 23593145) has the molecular formula C42H40N2O and a molecular weight of 588.80 g/mol. Its IUPAC name is N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline.

Molecular Properties

Compound NameN-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline
PubChem CID23593145
Molecular FormulaC42H40N2O
Molecular Weight588.80 g/mol
Exact Mass588.31
IUPAC NameN-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline
SMILESCc1ccc(-c2ccc(N(c3ccc(Oc4ccc(N(C)c5ccc(C)c(C)c5)cc4)cc3)c3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C42H40N2O/c1-29-7-11-34(12-8-29)35-13-17-37(18-14-35)44(40-16-10-31(3)33(5)28-40)38-21-25-42(26-22-38)45-41-23-19-36(20-24-41)43(6)39-15-9-30(2)32(4)27-39/h7-28H,1-6H3
InChIKeyWPZOOURKXBRCNE-UHFFFAOYSA-N
XLogP11.93
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenoxy]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
CID 71277268
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 54118518
N-[4-[4-(N-methylanilino)phenoxy]phenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593163
2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine
CID 23593407
N-(3,4-dimethylphenyl)-3,4-dimethyl-N-(4-methylphenyl)aniline;ethane
CID 143481987
N-[4-(4-methylphenyl)phenyl]-N-phenyl-3-[4-(N-phenylanilino)phenoxy]aniline
CID 71009566
1-N,4-N-bis(3,4-dimethylphenyl)-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59470459
N-[4-[4-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]phenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 137434908
1,2-dimethyl-4-(4-methylphenoxy)benzene
CID 15324949
N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
CID 123191031
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]aniline;N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-3,4-dimethyl-N-[4-(4-methylphenyl)phenyl]aniline;N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-4-methyl-N-[4-(4-methylphenyl)phenyl]aniline;4-methyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline
CID 159616111

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline?
The IUPAC name of N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline (CID 23593145) is N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline.
What is the SMILES notation for N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline?
The canonical SMILES for N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline is Cc1ccc(-c2ccc(N(c3ccc(Oc4ccc(N(C)c5ccc(C)c(C)c5)cc4)cc3)c3ccc(C)c(C)c3)cc2)cc1.
What is the InChIKey of N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline?
The InChIKey is WPZOOURKXBRCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O/c1-29-7-11-34(12-8-29)35-13-17-37(18-14-35)44(40-16-10-31(3)33(5)28-40)38-21-25-42(26-22-38)45-41-23-19-36(20-24-41)43(6)39-15-9-30(2)32(4)27-39/h7-28H,1-6H3.
What are the key properties of N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline?
N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline has a molecular weight of 588.80 g/mol, XLogP of 11.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline is sourced from PubChem (CID 23593145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).