nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C48H30N4NiO8 — CID 158282965

IUPACnickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2nc(c(-c3ccccc3C(=O)O)c3ccc([nH]3)c(-c3ccccc3C(=O)O)c3nc(c(-c4ccccc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2.[Ni]
InChIInChI=1S/C48H30N4O8.Ni/c53-45(54)29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46(55)56)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47(57)58;/h1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyGKKUSRVEMCAZHX-DAJBKUBHSA-N
MW849.48 g/mol
LogP10.11
Rot. Bonds8

About nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 158282965) has the molecular formula C48H30N4NiO8 and a molecular weight of 849.48 g/mol. Its IUPAC name is nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Namenickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID158282965
Molecular FormulaC48H30N4NiO8
Molecular Weight849.48 g/mol
Exact Mass848.14
IUPAC Namenickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2nc(c(-c3ccccc3C(=O)O)c3ccc([nH]3)c(-c3ccccc3C(=O)O)c3nc(c(-c4ccccc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2.[Ni]
InChIInChI=1S/C48H30N4O8.Ni/c53-45(54)29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46(55)56)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47(57)58;/h1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyGKKUSRVEMCAZHX-DAJBKUBHSA-N
XLogP10.11
TPSA206.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.48
LogP ≤ 510.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

titanium;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 157132426
2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 175941388
2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 87763868
2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid
CID 135697201
CID 162310326
CID 162310326
2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 58584368
iron;5,10,15,20-tetrakis(2-methoxyphenyl)-21,23-dihydroporphyrin
CID 175061750
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136829697
2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]acetic acid
CID 135957258
5-(2-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136740277
dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium
CID 136749684

Frequently Asked Questions

What is the IUPAC name of nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 158282965) is nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccccc1-c1c2nc(c(-c3ccccc3C(=O)O)c3ccc([nH]3)c(-c3ccccc3C(=O)O)c3nc(c(-c4ccccc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2.[Ni].
What is the InChIKey of nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is GKKUSRVEMCAZHX-DAJBKUBHSA-N. The full InChI is InChI=1S/C48H30N4O8.Ni/c53-45(54)29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46(55)56)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47(57)58;/h1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 849.48 g/mol, XLogP of 10.11, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 158282965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).