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

C36H25NO4 — CID 135024818

IUPACmethyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C36H25NO4/c1-41-36(38)30-22-28-29(23-31(30)37(39)40)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,1H3
InChIKeyGTWOPBOWLUZQAU-UHFFFAOYSA-N
MW535.60 g/mol
LogP9.20
Rot. Bonds6

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

methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate (PubChem CID 135024818) has the molecular formula C36H25NO4 and a molecular weight of 535.60 g/mol. Its IUPAC name is methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate
PubChem CID135024818
Molecular FormulaC36H25NO4
Molecular Weight535.60 g/mol
Exact Mass535.18
IUPAC Namemethyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C36H25NO4/c1-41-36(38)30-22-28-29(23-31(30)37(39)40)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,1H3
InChIKeyGTWOPBOWLUZQAU-UHFFFAOYSA-N
XLogP9.20
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate?
The IUPAC name of methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate (CID 135024818) is methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate?
The canonical SMILES for methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate is COC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate?
The InChIKey is GTWOPBOWLUZQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25NO4/c1-41-36(38)30-22-28-29(23-31(30)37(39)40)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,1H3.
What are the key properties of methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate?
methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate has a molecular weight of 535.60 g/mol, XLogP of 9.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate is sourced from PubChem (CID 135024818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).