5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin

C96H96Br2N8O16 — CID 25228038

About 5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin

5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin (PubChem CID 25228038) has the molecular formula C96H96Br2N8O16 and a molecular weight of 1777.67 g/mol. Its IUPAC name is 5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
• PubChem CID: 25228038
• Molecular Formula: C96H96Br2N8O16
• Molecular Weight: 1777.67 g/mol
• Exact Mass: 1774.53
• IUPAC Name: 5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
• SMILES: COCCOCCOCCOc1cccc(-c2c3nc(c(C#CC#Cc4c5nc(c(-c6cccc(OCCOCCOCCOC)c6)c6ccc([nH]6)c(Br)c6nc(c(-c7cccc(OCCOCCOCCOC)c7)c7ccc4[nH]7)C=C6)C=C5)c4ccc([nH]4)c(-c4cccc(OCCOCCOCCOC)c4)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C96H96Br2N8O16/c1-107-37-41-111-45-49-115-53-57-119-69-15-7-11-65(61-69)91-79-25-21-75(99-79)73(76-22-26-80(100-76)92(84-30-34-88(104-84)95(97)87-33-29-83(91)103-87)66-12-8-16-70(62-66)120-58-54-116-50-46-112-42-38-108-2)19-5-6-20-74-77-23-27-81(101-77)93(67-13-9-17-71(63-67)121-59-55-117-51-47-113-43-39-109-3)85-31-35-89(105-85)96(98)90-36-32-86(106-90)94(82-28-24-78(74)102-82)68-14-10-18-72(64-68)122-60-56-118-52-48-114-44-40-110-4/h7-18,21-36,61-64,99,101,104,106H,37-60H2,1-4H3/b75-73-,76-73-,77-74-,78-74-,91-79-,91-83-,92-80-,92-84-,93-81-,93-85-,94-82-,94-86-,95-87+,95-88+,96-89+,96-90+
• InChIKey: SXOFDKMDGVINOG-JRQMFLNMSA-N
• XLogP: 17.45
• TPSA: 262.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.67
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin?

The IUPAC name of 5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin (CID 25228038) is 5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin.

What is the SMILES notation for 5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin?

The canonical SMILES for 5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin is COCCOCCOCCOc1cccc(-c2c3nc(c(C#CC#Cc4c5nc(c(-c6cccc(OCCOCCOCCOC)c6)c6ccc([nH]6)c(Br)c6nc(c(-c7cccc(OCCOCCOCCOC)c7)c7ccc4[nH]7)C=C6)C=C5)c4ccc([nH]4)c(-c4cccc(OCCOCCOCCOC)c4)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c1.

What is the InChIKey of 5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin?

The InChIKey is SXOFDKMDGVINOG-JRQMFLNMSA-N. The full InChI is InChI=1S/C96H96Br2N8O16/c1-107-37-41-111-45-49-115-53-57-119-69-15-7-11-65(61-69)91-79-25-21-75(99-79)73(76-22-26-80(100-76)92(84-30-34-88(104-84)95(97)87-33-29-83(91)103-87)66-12-8-16-70(62-66)120-58-54-116-50-46-112-42-38-108-2)19-5-6-20-74-77-23-27-81(101-77)93(67-13-9-17-71(63-67)121-59-55-117-51-47-113-43-39-109-3)85-31-35-89(105-85)96(98)90-36-32-86(106-90)94(82-28-24-78(74)102-82)68-14-10-18-72(64-68)122-60-56-118-52-48-114-44-40-110-4/h7-18,21-36,61-64,99,101,104,106H,37-60H2,1-4H3/b75-73-,76-73-,77-74-,78-74-,91-79-,91-83-,92-80-,92-84-,93-81-,93-85-,94-82-,94-86-,95-87+,95-88+,96-89+,96-90+.

What are the key properties of 5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin?

5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin has a molecular weight of 1777.67 g/mol, XLogP of 17.45, 44 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 25228038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).