4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline

C46H40N2O — CID 54118518

IUPAC4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(Oc3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H40N2O/c1-33-5-17-39(18-6-33)47(40-19-7-34(2)8-20-40)43-25-13-37(14-26-43)38-15-29-45(30-16-38)49-46-31-27-44(28-32-46)48(41-21-9-35(3)10-22-41)42-23-11-36(4)12-24-42/h5-32H,1-4H3
InChIKeyNMABFDDNTJWFHM-UHFFFAOYSA-N
MW636.84 g/mol
LogP13.32
Rot. Bonds9

About 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline

4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline (PubChem CID 54118518) has the molecular formula C46H40N2O and a molecular weight of 636.84 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline.

Molecular Properties

Compound Name4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline
PubChem CID54118518
Molecular FormulaC46H40N2O
Molecular Weight636.84 g/mol
Exact Mass636.31
IUPAC Name4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(Oc3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H40N2O/c1-33-5-17-39(18-6-33)47(40-19-7-34(2)8-20-40)43-25-13-37(14-26-43)38-15-29-45(30-16-38)49-46-31-27-44(28-32-46)48(41-21-9-35(3)10-22-41)42-23-11-36(4)12-24-42/h5-32H,1-4H3
InChIKeyNMABFDDNTJWFHM-UHFFFAOYSA-N
XLogP13.32
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline?
The IUPAC name of 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline (CID 54118518) is 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline.
What is the SMILES notation for 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline?
The canonical SMILES for 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(Oc3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline?
The InChIKey is NMABFDDNTJWFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2O/c1-33-5-17-39(18-6-33)47(40-19-7-34(2)8-20-40)43-25-13-37(14-26-43)38-15-29-45(30-16-38)49-46-31-27-44(28-32-46)48(41-21-9-35(3)10-22-41)42-23-11-36(4)12-24-42/h5-32H,1-4H3.
What are the key properties of 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline?
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline has a molecular weight of 636.84 g/mol, XLogP of 13.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline is sourced from PubChem (CID 54118518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).