4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid

C150H172N10O8 — CID 177465828

About 4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid

4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid (PubChem CID 177465828) has the molecular formula C150H172N10O8 and a molecular weight of 2243.09 g/mol. Its IUPAC name is 4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
• PubChem CID: 177465828
• Molecular Formula: C150H172N10O8
• Molecular Weight: 2243.09 g/mol
• Exact Mass: 2241.34
• IUPAC Name: 4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
• SMILES: CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(N(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)c3ccc([nH]3)c(-c3c4nc(c(N(c5ccc(CCCCCC)cc5)c5ccc(CCCCCC)cc5)c5ccc([nH]5)c(-c5c(OCCCCCCCC)cccc5OCCCCCCCC)c5nc(c(C#Cc6ccc(C(=O)O)cc6)c6ccc3[nH]6)C=C5)C=C4)c3nc(c(C#Cc4ccc(C(=O)O)cc4)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C150H172N10O8/c1-9-17-25-33-37-45-103-165-137-55-49-56-138(166-104-46-38-34-26-18-10-2)145(137)143-129-93-89-123(153-129)119(85-71-111-59-73-113(74-60-111)149(161)162)121-87-91-125(151-121)141(127-95-99-133(155-127)147(135-101-97-131(143)157-135)159(115-77-63-107(64-78-115)51-41-29-21-13-5)116-79-65-108(66-80-116)52-42-30-22-14-6)142-126-92-88-122(152-126)120(86-72-112-61-75-114(76-62-112)150(163)164)124-90-94-130(154-124)144(146-139(167-105-47-39-35-27-19-11-3)57-50-58-140(146)168-106-48-40-36-28-20-12-4)132-98-102-136(158-132)148(134-100-96-128(142)156-134)160(117-81-67-109(68-82-117)53-43-31-23-15-7)118-83-69-110(70-84-118)54-44-32-24-16-8/h49-50,55-70,73-84,87-102,151,154,156-157H,9-48,51-54,103-106H2,1-8H3,(H,161,162)(H,163,164)/b121-119-,122-120-,123-119-,124-120-,141-125+,141-127+,142-126+,142-128+,143-129+,143-131+,144-130+,144-132+,147-133+,147-135+,148-134+,148-136+
• InChIKey: CXDDZGCJDBDOIX-YNIPXQKUSA-N
• XLogP: 41.21
• TPSA: 232.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 63
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2243.09
LogP ≤ 5	41.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?

The IUPAC name of 4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid (CID 177465828) is 4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid.

What is the SMILES notation for 4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?

The canonical SMILES for 4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid is CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(N(c3ccc(CCCCCC)cc3)c3ccc(CCCCCC)cc3)c3ccc([nH]3)c(-c3c4nc(c(N(c5ccc(CCCCCC)cc5)c5ccc(CCCCCC)cc5)c5ccc([nH]5)c(-c5c(OCCCCCCCC)cccc5OCCCCCCCC)c5nc(c(C#Cc6ccc(C(=O)O)cc6)c6ccc3[nH]6)C=C5)C=C4)c3nc(c(C#Cc4ccc(C(=O)O)cc4)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?

The InChIKey is CXDDZGCJDBDOIX-YNIPXQKUSA-N. The full InChI is InChI=1S/C150H172N10O8/c1-9-17-25-33-37-45-103-165-137-55-49-56-138(166-104-46-38-34-26-18-10-2)145(137)143-129-93-89-123(153-129)119(85-71-111-59-73-113(74-60-111)149(161)162)121-87-91-125(151-121)141(127-95-99-133(155-127)147(135-101-97-131(143)157-135)159(115-77-63-107(64-78-115)51-41-29-21-13-5)116-79-65-108(66-80-116)52-42-30-22-14-6)142-126-92-88-122(152-126)120(86-72-112-61-75-114(76-62-112)150(163)164)124-90-94-130(154-124)144(146-139(167-105-47-39-35-27-19-11-3)57-50-58-140(146)168-106-48-40-36-28-20-12-4)132-98-102-136(158-132)148(134-100-96-128(142)156-134)160(117-81-67-109(68-82-117)53-43-31-23-15-7)118-83-69-110(70-84-118)54-44-32-24-16-8/h49-50,55-70,73-84,87-102,151,154,156-157H,9-48,51-54,103-106H2,1-8H3,(H,161,162)(H,163,164)/b121-119-,122-120-,123-119-,124-120-,141-125+,141-127+,142-126+,142-128+,143-129+,143-131+,144-130+,144-132+,147-133+,147-135+,148-134+,148-136+.

What are the key properties of 4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?

4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid has a molecular weight of 2243.09 g/mol, XLogP of 41.21, 63 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[20-[10-[2-(4-carboxyphenyl)ethynyl]-15-(2,6-dioctoxyphenyl)-20-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]-10-(2,6-dioctoxyphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid is sourced from PubChem (CID 177465828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).