4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid

C52H34N2O4 — CID 59211126

About 4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid

4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid (PubChem CID 59211126) has the molecular formula C52H34N2O4 and a molecular weight of 750.85 g/mol. Its IUPAC name is 4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid
• PubChem CID: 59211126
• Molecular Formula: C52H34N2O4
• Molecular Weight: 750.85 g/mol
• Exact Mass: 750.25
• IUPAC Name: 4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2c3ccccc3c(-c3ccc(C(=O)O)cc3)c3c(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc23)cc1
• InChI: InChI=1S/C52H34N2O4/c55-51(56)35-26-22-33(23-27-35)48-41-17-7-8-18-42(41)49(34-24-28-36(29-25-34)52(57)58)50-43(48)19-11-21-47(50)53(37-12-3-1-4-13-37)39-30-31-46-44(32-39)40-16-9-10-20-45(40)54(46)38-14-5-2-6-15-38/h1-32H,(H,55,56)(H,57,58)
• InChIKey: APYJXMZIDALJHD-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 82.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.85
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid?

The IUPAC name of 4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid (CID 59211126) is 4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid.

What is the SMILES notation for 4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid?

The canonical SMILES for 4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid is O=C(O)c1ccc(-c2c3ccccc3c(-c3ccc(C(=O)O)cc3)c3c(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cccc23)cc1.

What is the InChIKey of 4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid?

The InChIKey is APYJXMZIDALJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2O4/c55-51(56)35-26-22-33(23-27-35)48-41-17-7-8-18-42(41)49(34-24-28-36(29-25-34)52(57)58)50-43(48)19-11-21-47(50)53(37-12-3-1-4-13-37)39-30-31-46-44(32-39)40-16-9-10-20-45(40)54(46)38-14-5-2-6-15-38/h1-32H,(H,55,56)(H,57,58).

What are the key properties of 4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid?

4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid has a molecular weight of 750.85 g/mol, XLogP of 13.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid is sourced from PubChem (CID 59211126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).