3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline

C38H32N2 — CID 70136715

IUPAC3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline
SMILESCc1cccc(Nc2cccc(-c3ccc(-c4ccccc4)c(Nc4cccc(C)c4)c3-c3ccccc3)c2)c1
InChIInChI=1S/C38H32N2/c1-27-12-9-19-32(24-27)39-34-21-11-18-31(26-34)35-22-23-36(29-14-5-3-6-15-29)38(37(35)30-16-7-4-8-17-30)40-33-20-10-13-28(2)25-33/h3-26,39-40H,1-2H3
InChIKeyRMANVPPVRWPXBI-UHFFFAOYSA-N
MW516.69 g/mol
LogP10.79
Rot. Bonds7

About 3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline

3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline (PubChem CID 70136715) has the molecular formula C38H32N2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline.

Molecular Properties

Compound Name3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline
PubChem CID70136715
Molecular FormulaC38H32N2
Molecular Weight516.69 g/mol
Exact Mass516.26
IUPAC Name3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline
SMILESCc1cccc(Nc2cccc(-c3ccc(-c4ccccc4)c(Nc4cccc(C)c4)c3-c3ccccc3)c2)c1
InChIInChI=1S/C38H32N2/c1-27-12-9-19-32(24-27)39-34-21-11-18-31(26-34)35-22-23-36(29-14-5-3-6-15-29)38(37(35)30-16-7-4-8-17-30)40-33-20-10-13-28(2)25-33/h3-26,39-40H,1-2H3
InChIKeyRMANVPPVRWPXBI-UHFFFAOYSA-N
XLogP10.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 510.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline?
The IUPAC name of 3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline (CID 70136715) is 3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline.
What is the SMILES notation for 3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline?
The canonical SMILES for 3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline is Cc1cccc(Nc2cccc(-c3ccc(-c4ccccc4)c(Nc4cccc(C)c4)c3-c3ccccc3)c2)c1.
What is the InChIKey of 3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline?
The InChIKey is RMANVPPVRWPXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2/c1-27-12-9-19-32(24-27)39-34-21-11-18-31(26-34)35-22-23-36(29-14-5-3-6-15-29)38(37(35)30-16-7-4-8-17-30)40-33-20-10-13-28(2)25-33/h3-26,39-40H,1-2H3.
What are the key properties of 3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline?
3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline has a molecular weight of 516.69 g/mol, XLogP of 10.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylanilino)phenyl]-N-(3-methylphenyl)-2,6-diphenylaniline is sourced from PubChem (CID 70136715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).