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

C40H34N2 — CID 70171398

IUPAC2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline
SMILESCc1cccc(-c2ccccc2Nc2ccc(C=Cc3ccc(Nc4ccccc4-c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C40H34N2/c1-29-9-7-11-33(27-29)37-13-3-5-15-39(37)41-35-23-19-31(20-24-35)17-18-32-21-25-36(26-22-32)42-40-16-6-4-14-38(40)34-12-8-10-30(2)28-34/h3-28,41-42H,1-2H3
InChIKeyKGPUGPSLVRLHAE-UHFFFAOYSA-N
MW542.73 g/mol
LogP11.30
Rot. Bonds8

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

2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline (PubChem CID 70171398) has the molecular formula C40H34N2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline
PubChem CID70171398
Molecular FormulaC40H34N2
Molecular Weight542.73 g/mol
Exact Mass542.27
IUPAC Name2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline
SMILESCc1cccc(-c2ccccc2Nc2ccc(C=Cc3ccc(Nc4ccccc4-c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C40H34N2/c1-29-9-7-11-33(27-29)37-13-3-5-15-39(37)41-35-23-19-31(20-24-35)17-18-32-21-25-36(26-22-32)42-40-16-6-4-14-38(40)34-12-8-10-30(2)28-34/h3-28,41-42H,1-2H3
InChIKeyKGPUGPSLVRLHAE-UHFFFAOYSA-N
XLogP11.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline?
The IUPAC name of 2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline (CID 70171398) is 2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline.
What is the SMILES notation for 2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline?
The canonical SMILES for 2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline is Cc1cccc(-c2ccccc2Nc2ccc(C=Cc3ccc(Nc4ccccc4-c4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of 2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline?
The InChIKey is KGPUGPSLVRLHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2/c1-29-9-7-11-33(27-29)37-13-3-5-15-39(37)41-35-23-19-31(20-24-35)17-18-32-21-25-36(26-22-32)42-40-16-6-4-14-38(40)34-12-8-10-30(2)28-34/h3-28,41-42H,1-2H3.
What are the key properties of 2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline?
2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline has a molecular weight of 542.73 g/mol, XLogP of 11.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-[4-[2-[4-[2-(3-methylphenyl)anilino]phenyl]ethenyl]phenyl]aniline is sourced from PubChem (CID 70171398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).