4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid

C42H29N7O2 — CID 57193118

IUPAC4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C42H29N7O2/c50-42(51)29-3-1-25(2-4-29)38-30-5-7-32(46-30)39(26-13-19-43-20-14-26)34-9-11-36(48-34)41(28-17-23-45-24-18-28)37-12-10-35(49-37)40(27-15-21-44-22-16-27)33-8-6-31(38)47-33/h1-24,46-49H,(H,50,51)
InChIKeyZJOHKYKPHYATPN-UHFFFAOYSA-N
MW663.74 g/mol
LogP4.18
Rot. Bonds5

About 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid

4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid (PubChem CID 57193118) has the molecular formula C42H29N7O2 and a molecular weight of 663.74 g/mol. Its IUPAC name is 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid
PubChem CID57193118
Molecular FormulaC42H29N7O2
Molecular Weight663.74 g/mol
Exact Mass663.24
IUPAC Name4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C42H29N7O2/c50-42(51)29-3-1-25(2-4-29)38-30-5-7-32(46-30)39(26-13-19-43-20-14-26)34-9-11-36(48-34)41(28-17-23-45-24-18-28)37-12-10-35(49-37)40(27-15-21-44-22-16-27)33-8-6-31(38)47-33/h1-24,46-49H,(H,50,51)
InChIKeyZJOHKYKPHYATPN-UHFFFAOYSA-N
XLogP4.18
TPSA139.13 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.74
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrrolopyridine, 31
CID 16720315
2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661
4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323946
Porphirin
CID 135507718
5-(4-Carboxyphenyl)-10,15,20-triphenylporphyrin
CID 135446084
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-benzoic acid
CID 44372376
3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid
CID 90682164
4-[10,15,20-Tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid triiodide
CID 135499734
4-[bis(1H-pyrrol-2-yl)methyl]benzoic Acid
CID 3664651
4-[10,15,20-Tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid
CID 11104797
4-[10,15,20-Tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride
CID 11104796

Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid?
The IUPAC name of 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid (CID 57193118) is 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid.
What is the SMILES notation for 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid?
The canonical SMILES for 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid is O=C(O)c1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid?
The InChIKey is ZJOHKYKPHYATPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N7O2/c50-42(51)29-3-1-25(2-4-29)38-30-5-7-32(46-30)39(26-13-19-43-20-14-26)34-9-11-36(48-34)41(28-17-23-45-24-18-28)37-12-10-35(49-37)40(27-15-21-44-22-16-27)33-8-6-31(38)47-33/h1-24,46-49H,(H,50,51).
What are the key properties of 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid?
4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid has a molecular weight of 663.74 g/mol, XLogP of 4.18, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid is sourced from PubChem (CID 57193118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).