4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid

C42H27N7O2 — CID 135507718

IUPAC4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C42H27N7O2/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)/b38-30-,38-31-,39-32-,39-34-,40-33-,40-35-,41-36-,41-37-
InChIKeyQIFOFCWBJPAXTM-NOAYMEMSSA-N
MW661.73 g/mol
LogP9.21
Rot. Bonds5

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

4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid (PubChem CID 135507718) has the molecular formula C42H27N7O2 and a molecular weight of 661.73 g/mol. Its IUPAC name is 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
PubChem CID135507718
Molecular FormulaC42H27N7O2
Molecular Weight661.73 g/mol
Exact Mass661.22
IUPAC Name4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C42H27N7O2/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)/b38-30-,38-31-,39-32-,39-34-,40-33-,40-35-,41-36-,41-37-
InChIKeyQIFOFCWBJPAXTM-NOAYMEMSSA-N
XLogP9.21
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 59.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid?
The IUPAC name of 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid (CID 135507718) is 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid.
What is the SMILES notation for 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid?
The canonical SMILES for 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid?
The InChIKey is QIFOFCWBJPAXTM-NOAYMEMSSA-N. The full InChI is InChI=1S/C42H27N7O2/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)/b38-30-,38-31-,39-32-,39-34-,40-33-,40-35-,41-36-,41-37-.
What are the key properties of 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid?
4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid has a molecular weight of 661.73 g/mol, XLogP of 9.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)benzoic acid is sourced from PubChem (CID 135507718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).