tris(4-aminonaphthalen-1-yl) phosphate

C30H24N3O4P — CID 67447476

IUPACtris(4-aminonaphthalen-1-yl) phosphate
SMILESNc1ccc(OP(=O)(Oc2ccc(N)c3ccccc23)Oc2ccc(N)c3ccccc23)c2ccccc12
InChIInChI=1S/C30H24N3O4P/c31-25-13-16-28(22-10-4-1-7-19(22)25)35-38(34,36-29-17-14-26(32)20-8-2-5-11-23(20)29)37-30-18-15-27(33)21-9-3-6-12-24(21)30/h1-18H,31-33H2
InChIKeyWATHBTMCMDCGIS-UHFFFAOYSA-N
MW521.51 g/mol
LogP7.54
Rot. Bonds6

About tris(4-aminonaphthalen-1-yl) phosphate

tris(4-aminonaphthalen-1-yl) phosphate (PubChem CID 67447476) has the molecular formula C30H24N3O4P and a molecular weight of 521.51 g/mol. Its IUPAC name is tris(4-aminonaphthalen-1-yl) phosphate.

Molecular Properties

Compound Nametris(4-aminonaphthalen-1-yl) phosphate
PubChem CID67447476
Molecular FormulaC30H24N3O4P
Molecular Weight521.51 g/mol
Exact Mass521.15
IUPAC Nametris(4-aminonaphthalen-1-yl) phosphate
SMILESNc1ccc(OP(=O)(Oc2ccc(N)c3ccccc23)Oc2ccc(N)c3ccccc23)c2ccccc12
InChIInChI=1S/C30H24N3O4P/c31-25-13-16-28(22-10-4-1-7-19(22)25)35-38(34,36-29-17-14-26(32)20-8-2-5-11-23(20)29)37-30-18-15-27(33)21-9-3-6-12-24(21)30/h1-18H,31-33H2
InChIKeyWATHBTMCMDCGIS-UHFFFAOYSA-N
XLogP7.54
TPSA122.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tris(4-aminonaphthalen-1-yl) phosphate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris(4-aminonaphthalen-1-yl) phosphate?
The IUPAC name of tris(4-aminonaphthalen-1-yl) phosphate (CID 67447476) is tris(4-aminonaphthalen-1-yl) phosphate.
What is the SMILES notation for tris(4-aminonaphthalen-1-yl) phosphate?
The canonical SMILES for tris(4-aminonaphthalen-1-yl) phosphate is Nc1ccc(OP(=O)(Oc2ccc(N)c3ccccc23)Oc2ccc(N)c3ccccc23)c2ccccc12.
What is the InChIKey of tris(4-aminonaphthalen-1-yl) phosphate?
The InChIKey is WATHBTMCMDCGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N3O4P/c31-25-13-16-28(22-10-4-1-7-19(22)25)35-38(34,36-29-17-14-26(32)20-8-2-5-11-23(20)29)37-30-18-15-27(33)21-9-3-6-12-24(21)30/h1-18H,31-33H2.
What are the key properties of tris(4-aminonaphthalen-1-yl) phosphate?
tris(4-aminonaphthalen-1-yl) phosphate has a molecular weight of 521.51 g/mol, XLogP of 7.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-aminonaphthalen-1-yl) phosphate is sourced from PubChem (CID 67447476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).