dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate

C104H105I2N9O4Zn2 — CID 59227217

IUPACdizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate
SMILESCCCCCCc1ccc(N(c2ccc(-c3c4nc(c(-c5ccccc5C(=O)OC)c5[n-]c(c(I)c6nc(cc7[n-]c3c(CC)c7C)C(C)=C6CC)c(CC)c5C)C(C)=C4CC)cc2)c2ccc(-c3c4nc(cc5[n-]c(c(I)c6nc(c(-c7ccccc7C(=O)OC)c7[n-]c3c(CC)c7C)C(C)=C6CC)c(CC)c5C)C(C)=C4CC)cc2)cc1.[Zn+2].[Zn+2]
InChIInChI=1S/C104H107I2N9O4.2Zn/c1-20-29-30-31-36-63-41-47-66(48-42-63)115(67-49-43-64(44-50-67)85-95-69(21-2)55(10)81(107-95)53-83-57(12)71(23-4)99(109-83)89(105)101-75(27-8)61(16)93(113-101)87(91-59(14)73(25-6)97(85)111-91)77-37-32-34-39-79(77)103(116)118-18)68-51-45-65(46-52-68)86-96-70(22-3)56(11)82(108-96)54-84-58(13)72(24-5)100(110-84)90(106)102-76(28-9)62(17)94(114-102)88(92-60(15)74(26-7)98(86)112-92)78-38-33-35-40-80(78)104(117)119-19;;/h32-35,37-54H,20-31,36H2,1-19H3,(H2-2,107,108,109,110,111,112,113,114,116,117);;/q-2;2*+2/p-2/b81-53-,82-54-,83-53-,84-54-,91-87-,92-88-,93-87-,94-88-,95-85-,96-86-,97-85-,98-86-,99-89+,100-90+,101-89+,102-90+;;
InChIKeyIBVPYPABFXTZKE-PHKFTGRXSA-L
MW1929.63 g/mol
LogP27.34
Rot. Bonds22

About dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate

dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate (PubChem CID 59227217) has the molecular formula C104H105I2N9O4Zn2 and a molecular weight of 1929.63 g/mol. Its IUPAC name is dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

Compound Namedizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate
PubChem CID59227217
Molecular FormulaC104H105I2N9O4Zn2
Molecular Weight1929.63 g/mol
Exact Mass1925.50
IUPAC Namedizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate
SMILESCCCCCCc1ccc(N(c2ccc(-c3c4nc(c(-c5ccccc5C(=O)OC)c5[n-]c(c(I)c6nc(cc7[n-]c3c(CC)c7C)C(C)=C6CC)c(CC)c5C)C(C)=C4CC)cc2)c2ccc(-c3c4nc(cc5[n-]c(c(I)c6nc(c(-c7ccccc7C(=O)OC)c7[n-]c3c(CC)c7C)C(C)=C6CC)c(CC)c5C)C(C)=C4CC)cc2)cc1.[Zn+2].[Zn+2]
InChIInChI=1S/C104H107I2N9O4.2Zn/c1-20-29-30-31-36-63-41-47-66(48-42-63)115(67-49-43-64(44-50-67)85-95-69(21-2)55(10)81(107-95)53-83-57(12)71(23-4)99(109-83)89(105)101-75(27-8)61(16)93(113-101)87(91-59(14)73(25-6)97(85)111-91)77-37-32-34-39-79(77)103(116)118-18)68-51-45-65(46-52-68)86-96-70(22-3)56(11)82(108-96)54-84-58(13)72(24-5)100(110-84)90(106)102-76(28-9)62(17)94(114-102)88(92-60(15)74(26-7)98(86)112-92)78-38-33-35-40-80(78)104(117)119-19;;/h32-35,37-54H,20-31,36H2,1-19H3,(H2-2,107,108,109,110,111,112,113,114,116,117);;/q-2;2*+2/p-2/b81-53-,82-54-,83-53-,84-54-,91-87-,92-88-,93-87-,94-88-,95-85-,96-86-,97-85-,98-86-,99-89+,100-90+,101-89+,102-90+;;
InChIKeyIBVPYPABFXTZKE-PHKFTGRXSA-L
XLogP27.34
TPSA163.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001929.63
LogP ≤ 527.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate?
The IUPAC name of dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate (CID 59227217) is dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate.
What is the SMILES notation for dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate?
The canonical SMILES for dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate is CCCCCCc1ccc(N(c2ccc(-c3c4nc(c(-c5ccccc5C(=O)OC)c5[n-]c(c(I)c6nc(cc7[n-]c3c(CC)c7C)C(C)=C6CC)c(CC)c5C)C(C)=C4CC)cc2)c2ccc(-c3c4nc(cc5[n-]c(c(I)c6nc(c(-c7ccccc7C(=O)OC)c7[n-]c3c(CC)c7C)C(C)=C6CC)c(CC)c5C)C(C)=C4CC)cc2)cc1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate?
The InChIKey is IBVPYPABFXTZKE-PHKFTGRXSA-L. The full InChI is InChI=1S/C104H107I2N9O4.2Zn/c1-20-29-30-31-36-63-41-47-66(48-42-63)115(67-49-43-64(44-50-67)85-95-69(21-2)55(10)81(107-95)53-83-57(12)71(23-4)99(109-83)89(105)101-75(27-8)61(16)93(113-101)87(91-59(14)73(25-6)97(85)111-91)77-37-32-34-39-79(77)103(116)118-18)68-51-45-65(46-52-68)86-96-70(22-3)56(11)82(108-96)54-84-58(13)72(24-5)100(110-84)90(106)102-76(28-9)62(17)94(114-102)88(92-60(15)74(26-7)98(86)112-92)78-38-33-35-40-80(78)104(117)119-19;;/h32-35,37-54H,20-31,36H2,1-19H3,(H2-2,107,108,109,110,111,112,113,114,116,117);;/q-2;2*+2/p-2/b81-53-,82-54-,83-53-,84-54-,91-87-,92-88-,93-87-,94-88-,95-85-,96-86-,97-85-,98-86-,99-89+,100-90+,101-89+,102-90+;;.
What are the key properties of dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate?
dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 1929.63 g/mol, XLogP of 27.34, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 59227217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).