4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline

C44H32N2 — CID 87597806

IUPAC4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline
SMILESNc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(N)c(-c3cccc4ccccc34)c2-c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2/c45-34-27-25-33(26-28-34)40-39(31-15-3-1-4-16-31)41(32-17-5-2-6-18-32)44(46)43(38-24-12-20-30-14-8-10-22-36(30)38)42(40)37-23-11-19-29-13-7-9-21-35(29)37/h1-28H,45-46H2
InChIKeyTYYXHDKSVVGLHI-UHFFFAOYSA-N
MW588.75 g/mol
LogP11.49
Rot. Bonds5

About 4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline

4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline (PubChem CID 87597806) has the molecular formula C44H32N2 and a molecular weight of 588.75 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline.

Molecular Properties

Compound Name4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline
PubChem CID87597806
Molecular FormulaC44H32N2
Molecular Weight588.75 g/mol
Exact Mass588.26
IUPAC Name4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline
SMILESNc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(N)c(-c3cccc4ccccc34)c2-c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2/c45-34-27-25-33(26-28-34)40-39(31-15-3-1-4-16-31)41(32-17-5-2-6-18-32)44(46)43(38-24-12-20-30-14-8-10-22-36(30)38)42(40)37-23-11-19-29-13-7-9-21-35(29)37/h1-28H,45-46H2
InChIKeyTYYXHDKSVVGLHI-UHFFFAOYSA-N
XLogP11.49
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 511.49
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 4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline?
The IUPAC name of 4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline (CID 87597806) is 4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline.
What is the SMILES notation for 4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline?
The canonical SMILES for 4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline is Nc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(N)c(-c3cccc4ccccc34)c2-c2cccc3ccccc23)cc1.
What is the InChIKey of 4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline?
The InChIKey is TYYXHDKSVVGLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2/c45-34-27-25-33(26-28-34)40-39(31-15-3-1-4-16-31)41(32-17-5-2-6-18-32)44(46)43(38-24-12-20-30-14-8-10-22-36(30)38)42(40)37-23-11-19-29-13-7-9-21-35(29)37/h1-28H,45-46H2.
What are the key properties of 4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline?
4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline has a molecular weight of 588.75 g/mol, XLogP of 11.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2,3-dinaphthalen-1-yl-5,6-diphenylaniline is sourced from PubChem (CID 87597806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).