2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline

C41H35F3N2 — CID 23593056

IUPAC2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline
SMILESCc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(C)c5ccc(C(F)(F)F)cc5)cc4)cc3)c3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C41H35F3N2/c1-28-5-8-31(9-6-28)33-12-20-38(21-13-33)46(40-26-7-29(2)27-30(40)3)39-22-14-34(15-23-39)32-10-18-36(19-11-32)45(4)37-24-16-35(17-25-37)41(42,43)44/h5-27H,1-4H3
InChIKeyMNNPFAVAPKNWEC-UHFFFAOYSA-N
MW612.74 g/mol
LogP12.20
Rot. Bonds7

About 2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline

2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline (PubChem CID 23593056) has the molecular formula C41H35F3N2 and a molecular weight of 612.74 g/mol. Its IUPAC name is 2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline.

Molecular Properties

Compound Name2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline
PubChem CID23593056
Molecular FormulaC41H35F3N2
Molecular Weight612.74 g/mol
Exact Mass612.28
IUPAC Name2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline
SMILESCc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(C)c5ccc(C(F)(F)F)cc5)cc4)cc3)c3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C41H35F3N2/c1-28-5-8-31(9-6-28)33-12-20-38(21-13-33)46(40-26-7-29(2)27-30(40)3)39-22-14-34(15-23-39)32-10-18-36(19-11-32)45(4)37-24-16-35(17-25-37)41(42,43)44/h5-27H,1-4H3
InChIKeyMNNPFAVAPKNWEC-UHFFFAOYSA-N
XLogP12.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline?
The IUPAC name of 2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline (CID 23593056) is 2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline.
What is the SMILES notation for 2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline?
The canonical SMILES for 2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline is Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(C)c5ccc(C(F)(F)F)cc5)cc4)cc3)c3ccc(C)cc3C)cc2)cc1.
What is the InChIKey of 2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline?
The InChIKey is MNNPFAVAPKNWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F3N2/c1-28-5-8-31(9-6-28)33-12-20-38(21-13-33)46(40-26-7-29(2)27-30(40)3)39-22-14-34(15-23-39)32-10-18-36(19-11-32)45(4)37-24-16-35(17-25-37)41(42,43)44/h5-27H,1-4H3.
What are the key properties of 2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline?
2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline has a molecular weight of 612.74 g/mol, XLogP of 12.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline is sourced from PubChem (CID 23593056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).