8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid

C36H24N2O4 — CID 171983062

IUPAC8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(/C=N/c3ccc(-c4ccc(/N=C/c5cccc6cccc(C(=O)O)c56)cc4)cc3)c12
InChIInChI=1S/C36H24N2O4/c39-35(40)31-11-3-7-25-5-1-9-27(33(25)31)21-37-29-17-13-23(14-18-29)24-15-19-30(20-16-24)38-22-28-10-2-6-26-8-4-12-32(34(26)28)36(41)42/h1-22H,(H,39,40)(H,41,42)/b37-21+,38-22+
InChIKeyVAXVLIAHVKUXEM-DITNJDIQSA-N
MW548.60 g/mol
LogP8.56
Rot. Bonds7

About 8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid

8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid (PubChem CID 171983062) has the molecular formula C36H24N2O4 and a molecular weight of 548.60 g/mol. Its IUPAC name is 8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid
PubChem CID171983062
Molecular FormulaC36H24N2O4
Molecular Weight548.60 g/mol
Exact Mass548.17
IUPAC Name8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(/C=N/c3ccc(-c4ccc(/N=C/c5cccc6cccc(C(=O)O)c56)cc4)cc3)c12
InChIInChI=1S/C36H24N2O4/c39-35(40)31-11-3-7-25-5-1-9-27(33(25)31)21-37-29-17-13-23(14-18-29)24-15-19-30(20-16-24)38-22-28-10-2-6-26-8-4-12-32(34(26)28)36(41)42/h1-22H,(H,39,40)(H,41,42)/b37-21+,38-22+
InChIKeyVAXVLIAHVKUXEM-DITNJDIQSA-N
XLogP8.56
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid with MolForge

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Related Compounds

8-[(3-methylphenyl)iminomethyl]naphthalene-1-carboxylic acid
CID 10755862
8-[(3-chlorophenyl)iminomethyl]naphthalene-1-carboxylic acid
CID 10733705
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
4-(pyren-1-ylmethylideneamino)benzoic acid
CID 102429268
2-[[4-[4-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]phenyl]phenyl]iminomethyl]phenol
CID 3900677
2-methyl-6-[[4-(4-phenylphenyl)phenyl]iminomethyl]phenol
CID 135997411
2-[(2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylic acid
CID 174908564
N-oxido-N-[8-(phenyliminomethyl)naphthalen-1-yl]hydroxylamine
CID 163132499
1-naphthalen-1-yl-N-phenylmethanimine
CID 615538
2-[(E)-[(E)-(2-carboxyphenyl)methylidenehydrazinylidene]methyl]benzoic acid
CID 69303300

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid (CID 171983062) is 8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid is O=C(O)c1cccc2cccc(/C=N/c3ccc(-c4ccc(/N=C/c5cccc6cccc(C(=O)O)c56)cc4)cc3)c12.
What is the InChIKey of 8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid?
The InChIKey is VAXVLIAHVKUXEM-DITNJDIQSA-N. The full InChI is InChI=1S/C36H24N2O4/c39-35(40)31-11-3-7-25-5-1-9-27(33(25)31)21-37-29-17-13-23(14-18-29)24-15-19-30(20-16-24)38-22-28-10-2-6-26-8-4-12-32(34(26)28)36(41)42/h1-22H,(H,39,40)(H,41,42)/b37-21+,38-22+.
What are the key properties of 8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid?
8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid has a molecular weight of 548.60 g/mol, XLogP of 8.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 171983062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).