2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline

C43H34N2 — CID 129054632

IUPAC2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline
SMILESCc1ccc(-c2cccc(Nc3ccccc3-c3cccc(-c4cccc(-c5ccccc5Nc5ccccc5)c4)c3)c2)cc1
InChIInChI=1S/C43H34N2/c1-31-24-26-32(27-25-31)35-14-11-19-39(30-35)45-43-23-8-6-21-41(43)37-16-10-13-34(29-37)33-12-9-15-36(28-33)40-20-5-7-22-42(40)44-38-17-3-2-4-18-38/h2-30,44-45H,1H3
InChIKeyXJDJQDIHKZEIFA-UHFFFAOYSA-N
MW578.76 g/mol
LogP12.15
Rot. Bonds8

About 2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline

2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline (PubChem CID 129054632) has the molecular formula C43H34N2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline
PubChem CID129054632
Molecular FormulaC43H34N2
Molecular Weight578.76 g/mol
Exact Mass578.27
IUPAC Name2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline
SMILESCc1ccc(-c2cccc(Nc3ccccc3-c3cccc(-c4cccc(-c5ccccc5Nc5ccccc5)c4)c3)c2)cc1
InChIInChI=1S/C43H34N2/c1-31-24-26-32(27-25-31)35-14-11-19-39(30-35)45-43-23-8-6-21-41(43)37-16-10-13-34(29-37)33-12-9-15-36(28-33)40-20-5-7-22-42(40)44-38-17-3-2-4-18-38/h2-30,44-45H,1H3
InChIKeyXJDJQDIHKZEIFA-UHFFFAOYSA-N
XLogP12.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline?
The IUPAC name of 2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline (CID 129054632) is 2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline is Cc1ccc(-c2cccc(Nc3ccccc3-c3cccc(-c4cccc(-c5ccccc5Nc5ccccc5)c4)c3)c2)cc1.
What is the InChIKey of 2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline?
The InChIKey is XJDJQDIHKZEIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N2/c1-31-24-26-32(27-25-31)35-14-11-19-39(30-35)45-43-23-8-6-21-41(43)37-16-10-13-34(29-37)33-12-9-15-36(28-33)40-20-5-7-22-42(40)44-38-17-3-2-4-18-38/h2-30,44-45H,1H3.
What are the key properties of 2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline?
2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline has a molecular weight of 578.76 g/mol, XLogP of 12.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 129054632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).