zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide

C65H48IN9O3Zn2-2 — CID 165406341

IUPACzinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide
SMILES[CH2-][n+]1c2cc3ccc(cc4[nH+]c(cc5ccc([n-]5)c(-c5ccc(C(=O)NCc6ccc(-c7cc8[n-]c7cc7nc(cc9ccc(cc%10nc(c8-c8ccc(C(=O)OC)cc8)C=C%10)[n-]9)C(C)(C)C7)cc6)cc5)c1C=C2)C=C4)[n-]3.[I-].[Zn+2].[Zn]
InChIInChI=1S/C65H49N9O3.HI.2Zn/c1-65(2)36-52-33-57-54(35-58(73-57)61(40-11-15-43(16-12-40)64(76)77-4)55-26-23-48(70-55)31-47-20-22-51(69-47)34-60(65)72-52)39-7-5-38(6-8-39)37-66-63(75)42-13-9-41(10-14-42)62-56-27-24-49(71-56)30-46-18-17-44(67-46)29-45-19-21-50(68-45)32-53-25-28-59(62)74(53)3;;;/h5-35H,3,36-37H2,1-2,4H3,(H3-2,66,67,68,69,70,71,72,73,75,76);1H;;/q-2;;;+2/p-2/b44-29-,45-29-,46-30-,49-30-,50-32-,53-32+,62-56-,62-59-;;;
InChIKeyRRXAWFCSSGGMBV-ULQQZAOMSA-L
MW1260.84 g/mol
LogP8.16
Rot. Bonds7

About zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide

zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide (PubChem CID 165406341) has the molecular formula C65H48IN9O3Zn2-2 and a molecular weight of 1260.84 g/mol. Its IUPAC name is zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide.

Molecular Properties

Compound Namezinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide
PubChem CID165406341
Molecular FormulaC65H48IN9O3Zn2-2
Molecular Weight1260.84 g/mol
Exact Mass1257.15
IUPAC Namezinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide
SMILES[CH2-][n+]1c2cc3ccc(cc4[nH+]c(cc5ccc([n-]5)c(-c5ccc(C(=O)NCc6ccc(-c7cc8[n-]c7cc7nc(cc9ccc(cc%10nc(c8-c8ccc(C(=O)OC)cc8)C=C%10)[n-]9)C(C)(C)C7)cc6)cc5)c1C=C2)C=C4)[n-]3.[I-].[Zn+2].[Zn]
InChIInChI=1S/C65H49N9O3.HI.2Zn/c1-65(2)36-52-33-57-54(35-58(73-57)61(40-11-15-43(16-12-40)64(76)77-4)55-26-23-48(70-55)31-47-20-22-51(69-47)34-60(65)72-52)39-7-5-38(6-8-39)37-66-63(75)42-13-9-41(10-14-42)62-56-27-24-49(71-56)30-46-18-17-44(67-46)29-45-19-21-50(68-45)32-53-25-28-59(62)74(53)3;;;/h5-35H,3,36-37H2,1-2,4H3,(H3-2,66,67,68,69,70,71,72,73,75,76);1H;;/q-2;;;+2/p-2/b44-29-,45-29-,46-30-,49-30-,50-32-,53-32+,62-56-,62-59-;;;
InChIKeyRRXAWFCSSGGMBV-ULQQZAOMSA-L
XLogP8.16
TPSA155.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.84
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide with MolForge

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Related Compounds

zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide
CID 45257559
dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate
CID 146020191
iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate
CID 169180168
methyl 4-[[4-(furan-3-yl)phenyl]methylcarbamoyl]benzoate
CID 119103319
4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide
CID 177045487
4-(23,24-dihydroporphyrin-5-yl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
CID 165406338
zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide
CID 163437681
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
N-[(1-methylpyridin-1-ium-4-yl)methyl]-4-[4-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]phenyl]benzamide
CID 171423352
4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[3-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide
CID 45266210
zinc 5-(4-methylphenyl)-15-(4-octadecoxyphenyl)porphyrin-22,24-diide
CID 146998924

Frequently Asked Questions

What is the IUPAC name of zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide?
The IUPAC name of zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide (CID 165406341) is zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide.
What is the SMILES notation for zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide?
The canonical SMILES for zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide is [CH2-][n+]1c2cc3ccc(cc4[nH+]c(cc5ccc([n-]5)c(-c5ccc(C(=O)NCc6ccc(-c7cc8[n-]c7cc7nc(cc9ccc(cc%10nc(c8-c8ccc(C(=O)OC)cc8)C=C%10)[n-]9)C(C)(C)C7)cc6)cc5)c1C=C2)C=C4)[n-]3.[I-].[Zn+2].[Zn].
What is the InChIKey of zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide?
The InChIKey is RRXAWFCSSGGMBV-ULQQZAOMSA-L. The full InChI is InChI=1S/C65H49N9O3.HI.2Zn/c1-65(2)36-52-33-57-54(35-58(73-57)61(40-11-15-43(16-12-40)64(76)77-4)55-26-23-48(70-55)31-47-20-22-51(69-47)34-60(65)72-52)39-7-5-38(6-8-39)37-66-63(75)42-13-9-41(10-14-42)62-56-27-24-49(71-56)30-46-18-17-44(67-46)29-45-19-21-50(68-45)32-53-25-28-59(62)74(53)3;;;/h5-35H,3,36-37H2,1-2,4H3,(H3-2,66,67,68,69,70,71,72,73,75,76);1H;;/q-2;;;+2/p-2/b44-29-,45-29-,46-30-,49-30-,50-32-,53-32+,62-56-,62-59-;;;.
What are the key properties of zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide?
zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide has a molecular weight of 1260.84 g/mol, XLogP of 8.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;methyl 4-[8-[4-[[[4-(21-methanidylporphyrin-21,23-diium-22,24-diid-5-yl)benzoyl]amino]methyl]phenyl]-13,13-dimethyl-12H-porphyrin-22,24-diid-5-yl]benzoate;zinc;iodide is sourced from PubChem (CID 165406341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).