zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid

C77H81N5O4Zn — CID 147426114

About zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid

zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid (PubChem CID 147426114) has the molecular formula C77H81N5O4Zn and a molecular weight of 1205.92 g/mol. Its IUPAC name is zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid.

Molecular Properties

• Compound Name: zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid
• PubChem CID: 147426114
• Molecular Formula: C77H81N5O4Zn
• Molecular Weight: 1205.92 g/mol
• Exact Mass: 1203.56
• IUPAC Name: zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid
• SMILES: CCCCCCc1ccc(N(c2ccc(CCCCCC)cc2)c2c3nc(c(-c4cc(C)cc(OCCCCC)c4)c4ccc([n-]4)c(C#Cc4ccc(C(=O)O)cc4)c4nc(c(-c5cc(C)cc(OCCCCC)c5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
• InChI: InChI=1S/C77H82N5O4.Zn/c1-7-11-15-17-21-55-25-32-61(33-26-55)82(62-34-27-56(28-35-62)22-18-16-12-8-2)76-72-43-41-70(80-72)74(59-47-53(5)49-63(51-59)85-45-19-13-9-3)68-39-37-66(78-68)65(36-29-57-23-30-58(31-24-57)77(83)84)67-38-40-69(79-67)75(71-42-44-73(76)81-71)60-48-54(6)50-64(52-60)86-46-20-14-10-4;/h23-28,30-35,37-44,47-52H,7-22,45-46H2,1-6H3,(H2-,78,79,80,81,83,84);/q-1;+2/p-1/b66-65-,67-65-,74-68-,74-70-,75-69-,75-71-,76-72+,76-73+
• InChIKey: DTKQOSRCOXQZLY-WTAPIWFDSA-M
• XLogP: 19.81
• TPSA: 112.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1205.92
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid?

The IUPAC name of zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid (CID 147426114) is zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid.

What is the SMILES notation for zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid?

The canonical SMILES for zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid is CCCCCCc1ccc(N(c2ccc(CCCCCC)cc2)c2c3nc(c(-c4cc(C)cc(OCCCCC)c4)c4ccc([n-]4)c(C#Cc4ccc(C(=O)O)cc4)c4nc(c(-c5cc(C)cc(OCCCCC)c5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].

What is the InChIKey of zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid?

The InChIKey is DTKQOSRCOXQZLY-WTAPIWFDSA-M. The full InChI is InChI=1S/C77H82N5O4.Zn/c1-7-11-15-17-21-55-25-32-61(33-26-55)82(62-34-27-56(28-35-62)22-18-16-12-8-2)76-72-43-41-70(80-72)74(59-47-53(5)49-63(51-59)85-45-19-13-9-3)68-39-37-66(78-68)65(36-29-57-23-30-58(31-24-57)77(83)84)67-38-40-69(79-67)75(71-42-44-73(76)81-71)60-48-54(6)50-64(52-60)86-46-20-14-10-4;/h23-28,30-35,37-44,47-52H,7-22,45-46H2,1-6H3,(H2-,78,79,80,81,83,84);/q-1;+2/p-1/b66-65-,67-65-,74-68-,74-70-,75-69-,75-71-,76-72+,76-73+;.

What are the key properties of zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid?

zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid has a molecular weight of 1205.92 g/mol, XLogP of 19.81, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid is sourced from PubChem (CID 147426114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).