2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C43H28N4O4 — CID 145055059

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4c5ccccc5c(N(c5ccccc5)c5ccccc5)c5ccccc45)ccn3)n2)c1
InChIInChI=1S/C43H28N4O4/c48-42(49)28-20-22-45-37(24-28)39-26-29(43(50)51)25-38(46-39)36-23-27(19-21-44-36)40-32-15-7-9-17-34(32)41(35-18-10-8-16-33(35)40)47(30-11-3-1-4-12-30)31-13-5-2-6-14-31/h1-26H,(H,48,49)(H,50,51)
InChIKeyQELPKRGUHFUNIA-UHFFFAOYSA-N
MW664.72 g/mol
LogP10.05
Rot. Bonds8

About 2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145055059) has the molecular formula C43H28N4O4 and a molecular weight of 664.72 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145055059
Molecular FormulaC43H28N4O4
Molecular Weight664.72 g/mol
Exact Mass664.21
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4c5ccccc5c(N(c5ccccc5)c5ccccc5)c5ccccc45)ccn3)n2)c1
InChIInChI=1S/C43H28N4O4/c48-42(49)28-20-22-45-37(24-28)39-26-29(43(50)51)25-38(46-39)36-23-27(19-21-44-36)40-32-15-7-9-17-34(32)41(35-18-10-8-16-33(35)40)47(30-11-3-1-4-12-30)31-13-5-2-6-14-31/h1-26H,(H,48,49)(H,50,51)
InChIKeyQELPKRGUHFUNIA-UHFFFAOYSA-N
XLogP10.05
TPSA116.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
2-(Pyridin-2-yl)quinoline-4-carboxylic acid
CID 24103
1'-[(3-Methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid
CID 57388001
5-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzylamino)-1-naphthoic acid
CID 25225010
5-Phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253303
4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
CID 56659569
5-(2-Methylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57394444
1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)indole-5-carboxylic acid
CID 71584530
5-(3-Carbamoylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57394443
5-Pyridin-4-ylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57400204
4-[4-(2-Pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid
CID 73345794
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145055059) is 2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(-c4c5ccccc5c(N(c5ccccc5)c5ccccc5)c5ccccc45)ccn3)n2)c1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is QELPKRGUHFUNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4O4/c48-42(49)28-20-22-45-37(24-28)39-26-29(43(50)51)25-38(46-39)36-23-27(19-21-44-36)40-32-15-7-9-17-34(32)41(35-18-10-8-16-33(35)40)47(30-11-3-1-4-12-30)31-13-5-2-6-14-31/h1-26H,(H,48,49)(H,50,51).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 664.72 g/mol, XLogP of 10.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145055059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).