N,N-diphenylaniline;phenanthrene-1,2-dione

C32H23NO2 — CID 175592380

IUPACN,N-diphenylaniline;phenanthrene-1,2-dione
SMILESO=C1C=Cc2c(ccc3ccccc23)C1=O.c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15N.C14H8O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-15H;1-8H
InChIKeyJCFABUVOVRETHB-UHFFFAOYSA-N
MW453.54 g/mol
LogP7.77
Rot. Bonds3

About N,N-diphenylaniline;phenanthrene-1,2-dione

N,N-diphenylaniline;phenanthrene-1,2-dione (PubChem CID 175592380) has the molecular formula C32H23NO2 and a molecular weight of 453.54 g/mol. Its IUPAC name is N,N-diphenylaniline;phenanthrene-1,2-dione.

Molecular Properties

Compound NameN,N-diphenylaniline;phenanthrene-1,2-dione
PubChem CID175592380
Molecular FormulaC32H23NO2
Molecular Weight453.54 g/mol
Exact Mass453.17
IUPAC NameN,N-diphenylaniline;phenanthrene-1,2-dione
SMILESO=C1C=Cc2c(ccc3ccccc23)C1=O.c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15N.C14H8O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-15H;1-8H
InChIKeyJCFABUVOVRETHB-UHFFFAOYSA-N
XLogP7.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N,N-diphenylaniline;phenanthrene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-hydroxyphenanthrene-1,2-dione
CID 156698876
4-N-(2-naphthalen-1-ylnaphthalen-1-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 176588231
N,4-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172526975
benzo[h]isoquinoline-3,4-dione
CID 68891770
1-N-[4-[4-(N-naphthalen-1-ylanilino)-N-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]-1-N,4-N,4-N-tris[4-(N-naphthalen-1-ylanilino)phenyl]benzene-1,4-diamine
CID 122607218
4-N-naphthalen-1-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 22218375
2-methyl-2H-phenanthren-1-one
CID 154182792
7-N,7-N,12-N,12-N-tetraphenylbenzo[a]anthracene-7,12-diamine
CID 59133281
N-[4-[1-[4-(N-naphthalen-2-ylanilino)phenyl]naphthalen-2-yl]phenyl]-N-phenylnaphthalen-2-amine
CID 166916880
2-[4-(N-phenylanilino)phenyl]tetracene-5,12-dione
CID 155243858
N,N-diphenylnaphthalen-1-amine
CID 11392281
4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159367730

Frequently Asked Questions

What is the IUPAC name of N,N-diphenylaniline;phenanthrene-1,2-dione?
The IUPAC name of N,N-diphenylaniline;phenanthrene-1,2-dione (CID 175592380) is N,N-diphenylaniline;phenanthrene-1,2-dione.
What is the SMILES notation for N,N-diphenylaniline;phenanthrene-1,2-dione?
The canonical SMILES for N,N-diphenylaniline;phenanthrene-1,2-dione is O=C1C=Cc2c(ccc3ccccc23)C1=O.c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N-diphenylaniline;phenanthrene-1,2-dione?
The InChIKey is JCFABUVOVRETHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N.C14H8O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-15H;1-8H.
What are the key properties of N,N-diphenylaniline;phenanthrene-1,2-dione?
N,N-diphenylaniline;phenanthrene-1,2-dione has a molecular weight of 453.54 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenylaniline;phenanthrene-1,2-dione is sourced from PubChem (CID 175592380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).