4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

C147H186N4O44 — CID 102176939

About 4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 102176939) has the molecular formula C147H186N4O44 and a molecular weight of 2713.09 g/mol. Its IUPAC name is 4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
• PubChem CID: 102176939
• Molecular Formula: C147H186N4O44
• Molecular Weight: 2713.09 g/mol
• Exact Mass: 2711.24
• IUPAC Name: 4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
• SMILES: COCCOCCOc1cc(COc2cc(OCc3cc(OCCOCCOC)cc(OCCOCCOC)c3)cc(-c3c4nc(c(-c5cc(OCc6cc(OCCOCCOC)cc(OCCOCCOC)c6)cc(OCc6cc(OCCOCCOC)cc(OCCOCCOC)c6)c5)c5ccc([nH]5)c(-c5cc(OCc6cc(OCCOCCOC)cc(OCCOCCOC)c6)cc(OCc6cc(OCCOCCOC)cc(OCCOCCOC)c6)c5)c5nc(c(-c6ccc(C(=O)O)cc6)c6ccc3[nH]6)C=C5)C=C4)c2)cc(OCCOCCOC)c1
• InChI: InChI=1S/C147H186N4O44/c1-154-25-37-166-49-61-178-117-73-106(74-118(91-117)179-62-50-167-38-26-155-2)100-190-129-85-114(86-130(97-129)191-101-107-75-119(180-63-51-168-39-27-156-3)92-120(76-107)181-64-52-169-40-28-157-4)144-137-19-17-135(148-137)143(112-13-15-113(16-14-112)147(152)153)136-18-20-138(149-136)145(115-87-131(192-102-108-77-121(182-65-53-170-41-29-158-5)93-122(78-108)183-66-54-171-42-30-159-6)98-132(88-115)193-103-109-79-123(184-67-55-172-43-31-160-7)94-124(80-109)185-68-56-173-44-32-161-8)140-22-24-142(151-140)146(141-23-21-139(144)150-141)116-89-133(194-104-110-81-125(186-69-57-174-45-33-162-9)95-126(82-110)187-70-58-175-46-34-163-10)99-134(90-116)195-105-111-83-127(188-71-59-176-47-35-164-11)96-128(84-111)189-72-60-177-48-36-165-12/h13-24,73-99,148,151H,25-72,100-105H2,1-12H3,(H,152,153)/b143-135-,143-136-,144-137-,144-139-,145-138-,145-140-,146-141-,146-142-
• InChIKey: IMEYYTAGAAQAGI-CPWQSXPOSA-N
• XLogP: 21.00
• TPSA: 482.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 45
• Rotatable Bonds: 107
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2713.09
LogP ≤ 5	21.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?

The IUPAC name of 4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 102176939) is 4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.

What is the SMILES notation for 4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?

The canonical SMILES for 4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is COCCOCCOc1cc(COc2cc(OCc3cc(OCCOCCOC)cc(OCCOCCOC)c3)cc(-c3c4nc(c(-c5cc(OCc6cc(OCCOCCOC)cc(OCCOCCOC)c6)cc(OCc6cc(OCCOCCOC)cc(OCCOCCOC)c6)c5)c5ccc([nH]5)c(-c5cc(OCc6cc(OCCOCCOC)cc(OCCOCCOC)c6)cc(OCc6cc(OCCOCCOC)cc(OCCOCCOC)c6)c5)c5nc(c(-c6ccc(C(=O)O)cc6)c6ccc3[nH]6)C=C5)C=C4)c2)cc(OCCOCCOC)c1.

What is the InChIKey of 4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?

The InChIKey is IMEYYTAGAAQAGI-CPWQSXPOSA-N. The full InChI is InChI=1S/C147H186N4O44/c1-154-25-37-166-49-61-178-117-73-106(74-118(91-117)179-62-50-167-38-26-155-2)100-190-129-85-114(86-130(97-129)191-101-107-75-119(180-63-51-168-39-27-156-3)92-120(76-107)181-64-52-169-40-28-157-4)144-137-19-17-135(148-137)143(112-13-15-113(16-14-112)147(152)153)136-18-20-138(149-136)145(115-87-131(192-102-108-77-121(182-65-53-170-41-29-158-5)93-122(78-108)183-66-54-171-42-30-159-6)98-132(88-115)193-103-109-79-123(184-67-55-172-43-31-160-7)94-124(80-109)185-68-56-173-44-32-161-8)140-22-24-142(151-140)146(141-23-21-139(144)150-141)116-89-133(194-104-110-81-125(186-69-57-174-45-33-162-9)95-126(82-110)187-70-58-175-46-34-163-10)99-134(90-116)195-105-111-83-127(188-71-59-176-47-35-164-11)96-128(84-111)189-72-60-177-48-36-165-12/h13-24,73-99,148,151H,25-72,100-105H2,1-12H3,(H,152,153)/b143-135-,143-136-,144-137-,144-139-,145-138-,145-140-,146-141-,146-142-.

What are the key properties of 4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?

4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 2713.09 g/mol, XLogP of 21.00, 107 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 102176939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).