4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline

C31H30N3P — CID 56943384

IUPAC4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(P(c2ccc(N(C)C)cc2)c2cccc(-c3nccc4ccccc34)c2)cc1
InChIInChI=1S/C31H30N3P/c1-33(2)25-12-16-27(17-13-25)35(28-18-14-26(15-19-28)34(3)4)29-10-7-9-24(22-29)31-30-11-6-5-8-23(30)20-21-32-31/h5-22H,1-4H3
InChIKeyFFTVGZNVFHZYFJ-UHFFFAOYSA-N
MW475.58 g/mol
LogP5.79
Rot. Bonds6

About 4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline

4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline (PubChem CID 56943384) has the molecular formula C31H30N3P and a molecular weight of 475.58 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline
PubChem CID56943384
Molecular FormulaC31H30N3P
Molecular Weight475.58 g/mol
Exact Mass475.22
IUPAC Name4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(P(c2ccc(N(C)C)cc2)c2cccc(-c3nccc4ccccc34)c2)cc1
InChIInChI=1S/C31H30N3P/c1-33(2)25-12-16-27(17-13-25)35(28-18-14-26(15-19-28)34(3)4)29-10-7-9-24(22-29)31-30-11-6-5-8-23(30)20-21-32-31/h5-22H,1-4H3
InChIKeyFFTVGZNVFHZYFJ-UHFFFAOYSA-N
XLogP5.79
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline (CID 56943384) is 4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline is CN(C)c1ccc(P(c2ccc(N(C)C)cc2)c2cccc(-c3nccc4ccccc34)c2)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline?
The InChIKey is FFTVGZNVFHZYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N3P/c1-33(2)25-12-16-27(17-13-25)35(28-18-14-26(15-19-28)34(3)4)29-10-7-9-24(22-29)31-30-11-6-5-8-23(30)20-21-32-31/h5-22H,1-4H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline?
4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline has a molecular weight of 475.58 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline is sourced from PubChem (CID 56943384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).