4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid

C55H51N5O4 — CID 175510449

About 4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid

4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid (PubChem CID 175510449) has the molecular formula C55H51N5O4 and a molecular weight of 846.04 g/mol. Its IUPAC name is 4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid
• PubChem CID: 175510449
• Molecular Formula: C55H51N5O4
• Molecular Weight: 846.04 g/mol
• Exact Mass: 845.39
• IUPAC Name: 4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid
• SMILES: CCCCCCOc1cccc(OCCCCCC)c1-c1cc2cc3ccc([nH]3)c(C#Cc3ccc(N)cc3)c3nc(cc4nc(c(C#Cc5ccc(C(=O)O)cc5)c1[nH]2)C=C4)C=C3
• InChI: InChI=1S/C55H51N5O4/c1-3-5-7-9-32-63-51-12-11-13-52(64-33-10-8-6-4-2)53(51)47-36-44-35-43-25-30-49(58-43)45(27-18-38-16-22-40(56)23-17-38)48-29-24-41(57-48)34-42-26-31-50(59-42)46(54(47)60-44)28-19-37-14-20-39(21-15-37)55(61)62/h11-17,20-26,29-31,34-36,58,60H,3-10,32-33,56H2,1-2H3,(H,61,62)/b41-34-,42-34-,43-35-,44-35-,48-45-,49-45-,50-46-,54-46-
• InChIKey: RSIMOUJTRDHFKN-XNXOBONYSA-N
• XLogP: 12.32
• TPSA: 139.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.04
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid?

The IUPAC name of 4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid (CID 175510449) is 4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid.

What is the SMILES notation for 4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid?

The canonical SMILES for 4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid is CCCCCCOc1cccc(OCCCCCC)c1-c1cc2cc3ccc([nH]3)c(C#Cc3ccc(N)cc3)c3nc(cc4nc(c(C#Cc5ccc(C(=O)O)cc5)c1[nH]2)C=C4)C=C3.

What is the InChIKey of 4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid?

The InChIKey is RSIMOUJTRDHFKN-XNXOBONYSA-N. The full InChI is InChI=1S/C55H51N5O4/c1-3-5-7-9-32-63-51-12-11-13-52(64-33-10-8-6-4-2)53(51)47-36-44-35-43-25-30-49(58-43)45(27-18-38-16-22-40(56)23-17-38)48-29-24-41(57-48)34-42-26-31-50(59-42)46(54(47)60-44)28-19-37-14-20-39(21-15-37)55(61)62/h11-17,20-26,29-31,34-36,58,60H,3-10,32-33,56H2,1-2H3,(H,61,62)/b41-34-,42-34-,43-35-,44-35-,48-45-,49-45-,50-46-,54-46-.

What are the key properties of 4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid?

4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid has a molecular weight of 846.04 g/mol, XLogP of 12.32, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[15-[2-(4-aminophenyl)ethynyl]-3-(2,6-dihexoxyphenyl)-21,24-dihydroporphyrin-5-yl]ethynyl]benzoic acid is sourced from PubChem (CID 175510449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).