methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate

C36H27NO2 — CID 139252993

IUPACmethyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2cc1N
InChIInChI=1S/C36H27NO2/c1-39-36(38)30-22-28-29(23-31(30)37)33(25-16-8-3-9-17-25)35(27-20-12-5-13-21-27)34(26-18-10-4-11-19-26)32(28)24-14-6-2-7-15-24/h2-23H,37H2,1H3
InChIKeyNLTXTKMTIBXKBG-UHFFFAOYSA-N
MW505.62 g/mol
LogP8.88
Rot. Bonds5

About methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate

methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate (PubChem CID 139252993) has the molecular formula C36H27NO2 and a molecular weight of 505.62 g/mol. Its IUPAC name is methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate
PubChem CID139252993
Molecular FormulaC36H27NO2
Molecular Weight505.62 g/mol
Exact Mass505.20
IUPAC Namemethyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2cc1N
InChIInChI=1S/C36H27NO2/c1-39-36(38)30-22-28-29(23-31(30)37)33(25-16-8-3-9-17-25)35(27-20-12-5-13-21-27)34(26-18-10-4-11-19-26)32(28)24-14-6-2-7-15-24/h2-23H,37H2,1H3
InChIKeyNLTXTKMTIBXKBG-UHFFFAOYSA-N
XLogP8.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate?
The IUPAC name of methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate (CID 139252993) is methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate is COC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2cc1N.
What is the InChIKey of methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate?
The InChIKey is NLTXTKMTIBXKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO2/c1-39-36(38)30-22-28-29(23-31(30)37)33(25-16-8-3-9-17-25)35(27-20-12-5-13-21-27)34(26-18-10-4-11-19-26)32(28)24-14-6-2-7-15-24/h2-23H,37H2,1H3.
What are the key properties of methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate?
methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 8.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5,6,7,8-tetraphenylnaphthalene-2-carboxylate is sourced from PubChem (CID 139252993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).