copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid

C27H18CuN4O2 — CID 175295592

IUPACcopper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Cu]
InChIInChI=1S/C27H18N4O2.Cu/c32-27(33)24-4-2-1-3-23(24)25-14-22-13-20-8-7-18(29-20)11-16-5-6-17(28-16)12-19-9-10-21(30-19)15-26(25)31-22;/h1-15,29,31H,(H,32,33);/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,26-15-;
InChIKeyGXTJCNJIRORQMH-SYFTZZFDSA-N
MW494.01 g/mol
LogP6.02
Rot. Bonds2

About copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid

copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid (PubChem CID 175295592) has the molecular formula C27H18CuN4O2 and a molecular weight of 494.01 g/mol. Its IUPAC name is copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid.

Molecular Properties

Compound Namecopper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid
PubChem CID175295592
Molecular FormulaC27H18CuN4O2
Molecular Weight494.01 g/mol
Exact Mass493.07
IUPAC Namecopper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Cu]
InChIInChI=1S/C27H18N4O2.Cu/c32-27(33)24-4-2-1-3-23(24)25-14-22-13-20-8-7-18(29-20)11-16-5-6-17(28-16)12-19-9-10-21(30-19)15-26(25)31-22;/h1-15,29,31H,(H,32,33);/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,26-15-;
InChIKeyGXTJCNJIRORQMH-SYFTZZFDSA-N
XLogP6.02
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.01
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 19382115
2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
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2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron
CID 175585042
4-(21,23-dihydroporphyrin-2-yl)-3-phenylphenol
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21,22-dihydroporphyrin;phenol
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benzene;21,22-dihydroporphyrin;nickel;hydrate
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2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin
CID 70566297
2-[2-(21,23-dihydroporphyrin-2-yl)-1,2-diphenylethenyl]-21,23-dihydroporphyrin
CID 137222990
2-(2,5-difluorophenyl)-21,22-dihydroporphyrin
CID 174379617
2-(21,22-dihydroporphyrin-2-ylmethyl)phenol
CID 174575023
zinc 21,22-dihydroporphyrin
CID 21123910

Frequently Asked Questions

What is the IUPAC name of copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid?
The IUPAC name of copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid (CID 175295592) is copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid.
What is the SMILES notation for copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid?
The canonical SMILES for copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid is O=C(O)c1ccccc1-c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Cu].
What is the InChIKey of copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid?
The InChIKey is GXTJCNJIRORQMH-SYFTZZFDSA-N. The full InChI is InChI=1S/C27H18N4O2.Cu/c32-27(33)24-4-2-1-3-23(24)25-14-22-13-20-8-7-18(29-20)11-16-5-6-17(28-16)12-19-9-10-21(30-19)15-26(25)31-22;/h1-15,29,31H,(H,32,33);/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,26-15-;.
What are the key properties of copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid?
copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid has a molecular weight of 494.01 g/mol, XLogP of 6.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid is sourced from PubChem (CID 175295592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).