4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid

C50H37N5O4 — CID 167530639

About 4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 167530639) has the molecular formula C50H37N5O4 and a molecular weight of 771.88 g/mol. Its IUPAC name is 4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid
• PubChem CID: 167530639
• Molecular Formula: C50H37N5O4
• Molecular Weight: 771.88 g/mol
• Exact Mass: 771.28
• IUPAC Name: 4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid
• SMILES: CCn1c2ccccc2c2cc(C3=CC(c4ccc(C(=O)O)cc4)=NC3=Nc3[nH]c(-c4ccc(C(=O)O)cc4)cc3-c3ccc4c(c3)c3ccccc3n4CC)ccc21
• InChI: InChI=1S/C50H37N5O4/c1-3-54-43-11-7-5-9-35(43)39-25-33(21-23-45(39)54)37-27-41(29-13-17-31(18-14-29)49(56)57)51-47(37)53-48-38(28-42(52-48)30-15-19-32(20-16-30)50(58)59)34-22-24-46-40(26-34)36-10-6-8-12-44(36)55(46)4-2/h5-28,51H,3-4H2,1-2H3,(H,56,57)(H,58,59)
• InChIKey: OPCNHQKXBLGKPT-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 124.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.88
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid?

The IUPAC name of 4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid (CID 167530639) is 4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid is CCn1c2ccccc2c2cc(C3=CC(c4ccc(C(=O)O)cc4)=NC3=Nc3[nH]c(-c4ccc(C(=O)O)cc4)cc3-c3ccc4c(c3)c3ccccc3n4CC)ccc21.

What is the InChIKey of 4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid?

The InChIKey is OPCNHQKXBLGKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N5O4/c1-3-54-43-11-7-5-9-35(43)39-25-33(21-23-45(39)54)37-27-41(29-13-17-31(18-14-29)49(56)57)51-47(37)53-48-38(28-42(52-48)30-15-19-32(20-16-30)50(58)59)34-22-24-46-40(26-34)36-10-6-8-12-44(36)55(46)4-2/h5-28,51H,3-4H2,1-2H3,(H,56,57)(H,58,59).

What are the key properties of 4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid?

4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 771.88 g/mol, XLogP of 11.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[5-(4-carboxyphenyl)-3-(9-ethylcarbazol-3-yl)pyrrol-2-ylidene]amino]-4-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 167530639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).