4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid

C89H101N5O2 — CID 136812069

About 4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid

4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid (PubChem CID 136812069) has the molecular formula C89H101N5O2 and a molecular weight of 1272.82 g/mol. Its IUPAC name is 4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid
• PubChem CID: 136812069
• Molecular Formula: C89H101N5O2
• Molecular Weight: 1272.82 g/mol
• Exact Mass: 1271.80
• IUPAC Name: 4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid
• SMILES: CCCCCCCCc1ccc(N(c2ccc(CCCCCCCC)cc2)c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(C#Cc4ccc(C(=O)O)c5ccccc45)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C89H101N5O2/c1-15-17-19-21-23-25-29-59-33-39-68(40-34-59)94(69-41-35-60(36-42-69)30-26-24-22-20-18-16-2)84-80-51-49-78(92-80)82(62-53-64(86(3,4)5)57-65(54-62)87(6,7)8)76-47-45-74(90-76)73(44-38-61-37-43-72(85(95)96)71-32-28-27-31-70(61)71)75-46-48-77(91-75)83(79-50-52-81(84)93-79)63-55-66(88(9,10)11)58-67(56-63)89(12,13)14/h27-28,31-37,39-43,45-58,90,93H,15-26,29-30H2,1-14H3,(H,95,96)/b74-73-,75-73-,82-76-,82-78-,83-77-,83-79-,84-80+,84-81+
• InChIKey: ABRGQNUSWRIGPN-DPTRGVKCSA-N
• XLogP: 24.71
• TPSA: 97.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1272.82
LogP ≤ 5	24.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid?

The IUPAC name of 4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid (CID 136812069) is 4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid is CCCCCCCCc1ccc(N(c2ccc(CCCCCCCC)cc2)c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(C#Cc4ccc(C(=O)O)c5ccccc45)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid?

The InChIKey is ABRGQNUSWRIGPN-DPTRGVKCSA-N. The full InChI is InChI=1S/C89H101N5O2/c1-15-17-19-21-23-25-29-59-33-39-68(40-34-59)94(69-41-35-60(36-42-69)30-26-24-22-20-18-16-2)84-80-51-49-78(92-80)82(62-53-64(86(3,4)5)57-65(54-62)87(6,7)8)76-47-45-74(90-76)73(44-38-61-37-43-72(85(95)96)71-32-28-27-31-70(61)71)75-46-48-77(91-75)83(79-50-52-81(84)93-79)63-55-66(88(9,10)11)58-67(56-63)89(12,13)14/h27-28,31-37,39-43,45-58,90,93H,15-26,29-30H2,1-14H3,(H,95,96)/b74-73-,75-73-,82-76-,82-78-,83-77-,83-79-,84-80+,84-81+.

What are the key properties of 4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid?

4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid has a molecular weight of 1272.82 g/mol, XLogP of 24.71, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 136812069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).