zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide

C80H96N8O4Zn — CID 163437681

IUPACzinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide
SMILESCCCCC(CC)CNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCC(CC)CCCC)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)NCC(CC)CCCC)cc4)c4nc(c(-c5ccc(C(=O)NCC(CC)CCCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C80H98N8O4.Zn/c1-9-17-21-53(13-5)49-81-77(89)61-33-25-57(26-34-61)73-65-41-43-67(85-65)74(58-27-35-62(36-28-58)78(90)82-50-54(14-6)22-18-10-2)69-45-47-71(87-69)76(60-31-39-64(40-32-60)80(92)84-52-56(16-8)24-20-12-4)72-48-46-70(88-72)75(68-44-42-66(73)86-68)59-29-37-63(38-30-59)79(91)83-51-55(15-7)23-19-11-3;/h25-48,53-56H,9-24,49-52H2,1-8H3,(H6,81,82,83,84,85,86,87,88,89,90,91,92);/q;+2/p-2/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-;
InChIKeyAVWGBAKAOOPUSF-LOJAHXFYSA-L
MW1299.09 g/mol
LogP18.36
Rot. Bonds32

About zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide

zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide (PubChem CID 163437681) has the molecular formula C80H96N8O4Zn and a molecular weight of 1299.09 g/mol. Its IUPAC name is zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide.

Molecular Properties

Compound Namezinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide
PubChem CID163437681
Molecular FormulaC80H96N8O4Zn
Molecular Weight1299.09 g/mol
Exact Mass1296.68
IUPAC Namezinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide
SMILESCCCCC(CC)CNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCC(CC)CCCC)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)NCC(CC)CCCC)cc4)c4nc(c(-c5ccc(C(=O)NCC(CC)CCCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C80H98N8O4.Zn/c1-9-17-21-53(13-5)49-81-77(89)61-33-25-57(26-34-61)73-65-41-43-67(85-65)74(58-27-35-62(36-28-58)78(90)82-50-54(14-6)22-18-10-2)69-45-47-71(87-69)76(60-31-39-64(40-32-60)80(92)84-52-56(16-8)24-20-12-4)72-48-46-70(88-72)75(68-44-42-66(73)86-68)59-29-37-63(38-30-59)79(91)83-51-55(15-7)23-19-11-3;/h25-48,53-56H,9-24,49-52H2,1-8H3,(H6,81,82,83,84,85,86,87,88,89,90,91,92);/q;+2/p-2/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-;
InChIKeyAVWGBAKAOOPUSF-LOJAHXFYSA-L
XLogP18.36
TPSA170.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.09
LogP ≤ 518.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-(2-ethylhexyl)benzamide
CID 60520434
N-[(2S)-2-ethylhexyl]-4-iodobenzamide
CID 95356323
4-butyl-N-(2-ethylhexyl)benzamide
CID 91723782
iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
N-(2-ethylhexyl)-4-[ethylsulfonyl(methyl)amino]benzamide
CID 133229169
N-[(2S)-2-ethylhexyl]-4-octoxybenzamide
CID 125462791
2-N,6-N-bis(2-ethylhexyl)pyridine-2,6-dicarboxamide
CID 5210058
N-[(2S)-2-ethylhexyl]pyridine-3-carboxamide
CID 2165504
4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide
CID 47883961
4-bromo-3-chloro-N-(2-ethylhexyl)benzamide
CID 81307789
3-[[(4-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065864
N-[(2R)-2-ethylpentyl]benzamide
CID 2334822

Frequently Asked Questions

What is the IUPAC name of zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide?
The IUPAC name of zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide (CID 163437681) is zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide.
What is the SMILES notation for zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide?
The canonical SMILES for zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide is CCCCC(CC)CNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCC(CC)CCCC)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)NCC(CC)CCCC)cc4)c4nc(c(-c5ccc(C(=O)NCC(CC)CCCC)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide?
The InChIKey is AVWGBAKAOOPUSF-LOJAHXFYSA-L. The full InChI is InChI=1S/C80H98N8O4.Zn/c1-9-17-21-53(13-5)49-81-77(89)61-33-25-57(26-34-61)73-65-41-43-67(85-65)74(58-27-35-62(36-28-58)78(90)82-50-54(14-6)22-18-10-2)69-45-47-71(87-69)76(60-31-39-64(40-32-60)80(92)84-52-56(16-8)24-20-12-4)72-48-46-70(88-72)75(68-44-42-66(73)86-68)59-29-37-63(38-30-59)79(91)83-51-55(15-7)23-19-11-3;/h25-48,53-56H,9-24,49-52H2,1-8H3,(H6,81,82,83,84,85,86,87,88,89,90,91,92);/q;+2/p-2/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-;.
What are the key properties of zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide?
zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide has a molecular weight of 1299.09 g/mol, XLogP of 18.36, 32 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide is sourced from PubChem (CID 163437681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).