dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide

C112H106N10O16Zn2+2 — CID 25150868

About dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide

dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide (PubChem CID 25150868) has the molecular formula C112H106N10O16Zn2+2 and a molecular weight of 1978.91 g/mol. Its IUPAC name is dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide.

Molecular Properties

• Compound Name: dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide
• PubChem CID: 25150868
• Molecular Formula: C112H106N10O16Zn2+2
• Molecular Weight: 1978.91 g/mol
• Exact Mass: 1974.64
• IUPAC Name: dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide
• SMILES: COCCOCCOCCOc1cccc(-c2c3nc(c(C#Cc4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cccc(OCCOCCOCCOC)c4)c4nc(c(C#CC#Cc5c6nc(c(-c7cccc(OCCOCCOCCOC)c7)c7ccc([n-]7)c(C#Cc7cc[n+](C)cc7)c7nc(c(-c8cccc(OCCOCCOCCOC)c8)c8ccc5[n-]8)C=C7)C=C6)c5ccc2[n-]5)C=C4)C=C3)c1.[Zn+2].[Zn+2]
• InChI: InChI=1S/C112H106N10O16.2Zn/c1-121-47-43-79(44-48-121)23-25-91-97-31-39-105(117-97)109(81-13-9-17-85(75-81)135-71-67-131-63-59-127-55-51-123-3)101-35-27-93(113-101)89(94-28-36-102(114-94)110(106-40-32-98(91)118-106)82-14-10-18-86(76-82)136-72-68-132-64-60-128-56-52-124-4)21-7-8-22-90-95-29-37-103(115-95)111(83-15-11-19-87(77-83)137-73-69-133-65-61-129-57-53-125-5)107-41-33-99(119-107)92(26-24-80-45-49-122(2)50-46-80)100-34-42-108(120-100)112(104-38-30-96(90)116-104)84-16-12-20-88(78-84)138-74-70-134-66-62-130-58-54-126-6;;/h9-20,27-50,75-78H,51-74H2,1-6H3;;/q-2;2*+2/b93-89-,95-90-,109-105-,110-102-,111-107-,112-104-
• InChIKey: SDHVOUHRMPHKNF-NBKZGYNPSA-N
• XLogP: 14.89
• TPSA: 263.40 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.91
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide?

The IUPAC name of dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide (CID 25150868) is dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide.

What is the SMILES notation for dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide?

The canonical SMILES for dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide is COCCOCCOCCOc1cccc(-c2c3nc(c(C#Cc4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cccc(OCCOCCOCCOC)c4)c4nc(c(C#CC#Cc5c6nc(c(-c7cccc(OCCOCCOCCOC)c7)c7ccc([n-]7)c(C#Cc7cc[n+](C)cc7)c7nc(c(-c8cccc(OCCOCCOCCOC)c8)c8ccc5[n-]8)C=C7)C=C6)c5ccc2[n-]5)C=C4)C=C3)c1.[Zn+2].[Zn+2].

What is the InChIKey of dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide?

The InChIKey is SDHVOUHRMPHKNF-NBKZGYNPSA-N. The full InChI is InChI=1S/C112H106N10O16.2Zn/c1-121-47-43-79(44-48-121)23-25-91-97-31-39-105(117-97)109(81-13-9-17-85(75-81)135-71-67-131-63-59-127-55-51-123-3)101-35-27-93(113-101)89(94-28-36-102(114-94)110(106-40-32-98(91)118-106)82-14-10-18-86(76-82)136-72-68-132-64-60-128-56-52-124-4)21-7-8-22-90-95-29-37-103(115-95)111(83-15-11-19-87(77-83)137-73-69-133-65-61-129-57-53-125-5)107-41-33-99(119-107)92(26-24-80-45-49-122(2)50-46-80)100-34-42-108(120-100)112(104-38-30-96(90)116-104)84-16-12-20-88(78-84)138-74-70-134-66-62-130-58-54-126-6;;/h9-20,27-50,75-78H,51-74H2,1-6H3;;/q-2;2*+2/b93-89-,95-90-,109-105-,110-102-,111-107-,112-104-;;.

What are the key properties of dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide?

dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide has a molecular weight of 1978.91 g/mol, XLogP of 14.89, 44 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;5-[4-[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-15-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]porphyrin-22,24-diide is sourced from PubChem (CID 25150868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).