2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid

C52H36N2O4 — CID 59211117

IUPAC2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2ccccc2c(-c2ccccc2C(=O)O)c2c(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cccc12
InChIInChI=1S/C52H36N2O4/c55-51(56)44-27-14-12-25-42(44)48-40-23-10-11-24-41(40)49(43-26-13-15-28-45(43)52(57)58)50-46(48)29-16-30-47(50)54(37-21-8-3-9-22-37)39-33-31-38(32-34-39)53(35-17-4-1-5-18-35)36-19-6-2-7-20-36/h1-34H,(H,55,56)(H,57,58)
InChIKeyRFYDJJXFTSRTNK-UHFFFAOYSA-N
MW752.87 g/mol
LogP13.66
Rot. Bonds10

About 2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid

2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid (PubChem CID 59211117) has the molecular formula C52H36N2O4 and a molecular weight of 752.87 g/mol. Its IUPAC name is 2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid
PubChem CID59211117
Molecular FormulaC52H36N2O4
Molecular Weight752.87 g/mol
Exact Mass752.27
IUPAC Name2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2ccccc2c(-c2ccccc2C(=O)O)c2c(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cccc12
InChIInChI=1S/C52H36N2O4/c55-51(56)44-27-14-12-25-42(44)48-40-23-10-11-24-41(40)49(43-26-13-15-28-45(43)52(57)58)50-46(48)29-16-30-47(50)54(37-21-8-3-9-22-37)39-33-31-38(32-34-39)53(35-17-4-1-5-18-35)36-19-6-2-7-20-36/h1-34H,(H,55,56)(H,57,58)
InChIKeyRFYDJJXFTSRTNK-UHFFFAOYSA-N
XLogP13.66
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 513.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-Bis(2-carboxyanilino)anthraquinone
CID 66490
Ono-AE2-227
CID 5311232
CID 10458226
CID 10458226
4-(2,6,6,9,9-Pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid
CID 10368240
2,4-Dimethyl-3-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid
CID 118191081
3-[[3-[3-(Hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-2,4-dimethylbenzoic acid
CID 118191104
1,3-Dioxo-2-phenyl-2,3-dihydro-1H-benzo[de]isoquinoline-6-carboxylic acid
CID 781894
4-(2,6,6,9,9,18,18,21,21-Nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid
CID 10626459
4-(2,6,6,9,9-Pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.016,21.022,27]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid
CID 10673974
4-(2,6,6,9,9-Pentamethyl-2,13-diazahexacyclo[13.12.0.03,12.05,10.018,27.020,25]heptacosa-1(15),3(12),4,10,13,16,18,20,22,24,26-undecaen-14-yl)benzoic acid
CID 10840132
3-[(5-Aminonaphthalen-1-yl)amino]benzoic acid
CID 155512987
2-Naphthalenecarboxylic acid, 3-(phenylamino)-
CID 138888

Frequently Asked Questions

What is the IUPAC name of 2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid?
The IUPAC name of 2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid (CID 59211117) is 2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid.
What is the SMILES notation for 2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid?
The canonical SMILES for 2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2ccccc2c(-c2ccccc2C(=O)O)c2c(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cccc12.
What is the InChIKey of 2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid?
The InChIKey is RFYDJJXFTSRTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O4/c55-51(56)44-27-14-12-25-42(44)48-40-23-10-11-24-41(40)49(43-26-13-15-28-45(43)52(57)58)50-46(48)29-16-30-47(50)54(37-21-8-3-9-22-37)39-33-31-38(32-34-39)53(35-17-4-1-5-18-35)36-19-6-2-7-20-36/h1-34H,(H,55,56)(H,57,58).
What are the key properties of 2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid?
2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid has a molecular weight of 752.87 g/mol, XLogP of 13.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2-carboxyphenyl)-4-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzoic acid is sourced from PubChem (CID 59211117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).