3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline

C42H32N2 — CID 5043459

IUPAC3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline
SMILESNc1c(-c2ccccc2)cc(-c2c(-c3ccccc3)cc(-c3ccccc3)c(N)c2-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C42H32N2/c43-41-36(30-18-8-2-9-19-30)26-34(27-37(41)31-20-10-3-11-21-31)39-35(29-16-6-1-7-17-29)28-38(32-22-12-4-13-23-32)42(44)40(39)33-24-14-5-15-25-33/h1-28H,43-44H2
InChIKeyYPHFAFSBVQUIFG-UHFFFAOYSA-N
MW564.73 g/mol
LogP10.85
Rot. Bonds6

About 3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline

3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline (PubChem CID 5043459) has the molecular formula C42H32N2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline.

Molecular Properties

Compound Name3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline
PubChem CID5043459
Molecular FormulaC42H32N2
Molecular Weight564.73 g/mol
Exact Mass564.26
IUPAC Name3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline
SMILESNc1c(-c2ccccc2)cc(-c2c(-c3ccccc3)cc(-c3ccccc3)c(N)c2-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C42H32N2/c43-41-36(30-18-8-2-9-19-30)26-34(27-37(41)31-20-10-3-11-21-31)39-35(29-16-6-1-7-17-29)28-38(32-22-12-4-13-23-32)42(44)40(39)33-24-14-5-15-25-33/h1-28H,43-44H2
InChIKeyYPHFAFSBVQUIFG-UHFFFAOYSA-N
XLogP10.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline?
The IUPAC name of 3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline (CID 5043459) is 3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline.
What is the SMILES notation for 3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline?
The canonical SMILES for 3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline is Nc1c(-c2ccccc2)cc(-c2c(-c3ccccc3)cc(-c3ccccc3)c(N)c2-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline?
The InChIKey is YPHFAFSBVQUIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2/c43-41-36(30-18-8-2-9-19-30)26-34(27-37(41)31-20-10-3-11-21-31)39-35(29-16-6-1-7-17-29)28-38(32-22-12-4-13-23-32)42(44)40(39)33-24-14-5-15-25-33/h1-28H,43-44H2.
What are the key properties of 3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline?
3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline has a molecular weight of 564.73 g/mol, XLogP of 10.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,5-diphenylphenyl)-2,4,6-triphenylaniline is sourced from PubChem (CID 5043459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).