dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate

C117H108N8O17Zn2 — CID 22835968

About dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate

dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate (PubChem CID 22835968) has the molecular formula C117H108N8O17Zn2 and a molecular weight of 2028.97 g/mol. Its IUPAC name is dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
• PubChem CID: 22835968
• Molecular Formula: C117H108N8O17Zn2
• Molecular Weight: 2028.97 g/mol
• Exact Mass: 2024.64
• IUPAC Name: dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
• SMILES: C#Cc1cccc(-c2c3nc(cc4[n-]c(c(C)c4CCC(=O)OC)c(-c4cccc(C#CC#Cc5cccc(-c6c7nc(cc8[n-]c(c(C)c8CCC(=O)OC)c(-c8cccc(C#CC#CC(C)(C)O)c8)c8nc(cc9[n-]c6c(C)c9CCC(=O)OC)C(CCC(=O)OC)=C8C)C(CCC(=O)OC)=C7C)c5)c4)c4nc(cc5[n-]c2c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)C(CCC(=O)OC)=C3C)c1.[Zn+2].[Zn+2]
• InChI: InChI=1S/C117H108N8O17.2Zn/c1-20-73-32-25-36-77(57-73)105-109-65(2)81(40-48-97(126)135-12)89(118-109)61-91-83(42-50-99(128)137-14)67(4)111(120-91)106(112-68(5)84(43-51-100(129)138-15)92(121-112)62-90-82(41-49-98(127)136-13)66(3)110(105)119-90)78-37-26-33-74(58-78)29-21-22-30-75-34-27-38-79(59-75)107-113-69(6)85(44-52-101(130)139-16)93(122-113)63-95-87(46-54-103(132)141-18)71(8)115(124-95)108(80-39-28-35-76(60-80)31-23-24-56-117(10,11)134)116-72(9)88(47-55-104(133)142-19)96(125-116)64-94-86(45-53-102(131)140-17)70(7)114(107)123-94;;/h1,25-28,32-39,57-64,134H,40-55H2,2-19H3;;/q-4;2*+2/b89-61-,90-62-,91-61-,92-62-,93-63-,94-64-,95-63-,96-64-,109-105-,110-105-,111-106-,112-106-,113-107-,114-107-,115-108-,116-108-
• InChIKey: GGPHXBCJOWPGGY-DBYOZWDASA-N
• XLogP: 18.82
• TPSA: 338.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.97
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

The IUPAC name of dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate (CID 22835968) is dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate.

What is the SMILES notation for dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

The canonical SMILES for dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate is C#Cc1cccc(-c2c3nc(cc4[n-]c(c(C)c4CCC(=O)OC)c(-c4cccc(C#CC#Cc5cccc(-c6c7nc(cc8[n-]c(c(C)c8CCC(=O)OC)c(-c8cccc(C#CC#CC(C)(C)O)c8)c8nc(cc9[n-]c6c(C)c9CCC(=O)OC)C(CCC(=O)OC)=C8C)C(CCC(=O)OC)=C7C)c5)c4)c4nc(cc5[n-]c2c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)C(CCC(=O)OC)=C3C)c1.[Zn+2].[Zn+2].

What is the InChIKey of dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

The InChIKey is GGPHXBCJOWPGGY-DBYOZWDASA-N. The full InChI is InChI=1S/C117H108N8O17.2Zn/c1-20-73-32-25-36-77(57-73)105-109-65(2)81(40-48-97(126)135-12)89(118-109)61-91-83(42-50-99(128)137-14)67(4)111(120-91)106(112-68(5)84(43-51-100(129)138-15)92(121-112)62-90-82(41-49-98(127)136-13)66(3)110(105)119-90)78-37-26-33-74(58-78)29-21-22-30-75-34-27-38-79(59-75)107-113-69(6)85(44-52-101(130)139-16)93(122-113)63-95-87(46-54-103(132)141-18)71(8)115(124-95)108(80-39-28-35-76(60-80)31-23-24-56-117(10,11)134)116-72(9)88(47-55-104(133)142-19)96(125-116)64-94-86(45-53-102(131)140-17)70(7)114(107)123-94;;/h1,25-28,32-39,57-64,134H,40-55H2,2-19H3;;/q-4;2*+2/b89-61-,90-62-,91-61-,92-62-,93-63-,94-64-,95-63-,96-64-,109-105-,110-105-,111-106-,112-106-,113-107-,114-107-,115-108-,116-108-;;.

What are the key properties of dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate has a molecular weight of 2028.97 g/mol, XLogP of 18.82, 28 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate is sourced from PubChem (CID 22835968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).