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

C45H30N4O2 — CID 135446084

IUPAC4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C45H30N4O2/c50-45(51)32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,46,49H,(H,50,51)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyGZTMFXHPFNRUNU-LWQDQPMZSA-N
MW658.76 g/mol
LogP11.02
Rot. Bonds5

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

4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid (PubChem CID 135446084) has the molecular formula C45H30N4O2 and a molecular weight of 658.76 g/mol. Its IUPAC name is 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid
PubChem CID135446084
Molecular FormulaC45H30N4O2
Molecular Weight658.76 g/mol
Exact Mass658.24
IUPAC Name4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C45H30N4O2/c50-45(51)32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,46,49H,(H,50,51)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyGZTMFXHPFNRUNU-LWQDQPMZSA-N
XLogP11.02
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 511.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid?
The IUPAC name of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid (CID 135446084) is 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid.
What is the SMILES notation for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid?
The canonical SMILES for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid?
The InChIKey is GZTMFXHPFNRUNU-LWQDQPMZSA-N. The full InChI is InChI=1S/C45H30N4O2/c50-45(51)32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,46,49H,(H,50,51)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid?
4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid has a molecular weight of 658.76 g/mol, XLogP of 11.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid is sourced from PubChem (CID 135446084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).