5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol

C32H22N4O3 — CID 135438379

IUPAC5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol
SMILESOc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(O)c1O
InChIInChI=1S/C32H22N4O3/c37-28-14-19(15-29(38)32(28)39)31-26-12-8-22(35-26)16-20-6-10-24(33-20)30(18-4-2-1-3-5-18)25-11-7-21(34-25)17-23-9-13-27(31)36-23/h1-17,33,36-39H/b20-16-,21-17-,22-16-,23-17-,30-24-,30-25-,31-26-,31-27-
InChIKeySAELLXWOWUHJMY-UJVCHENRSA-N
MW510.55 g/mol
LogP7.11
Rot. Bonds2

About 5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol

5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol (PubChem CID 135438379) has the molecular formula C32H22N4O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is 5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol.

Molecular Properties

Compound Name5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol
PubChem CID135438379
Molecular FormulaC32H22N4O3
Molecular Weight510.55 g/mol
Exact Mass510.17
IUPAC Name5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol
SMILESOc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(O)c1O
InChIInChI=1S/C32H22N4O3/c37-28-14-19(15-29(38)32(28)39)31-26-12-8-22(35-26)16-20-6-10-24(33-20)30(18-4-2-1-3-5-18)25-11-7-21(34-25)17-23-9-13-27(31)36-23/h1-17,33,36-39H/b20-16-,21-17-,22-16-,23-17-,30-24-,30-25-,31-26-,31-27-
InChIKeySAELLXWOWUHJMY-UJVCHENRSA-N
XLogP7.11
TPSA118.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 57.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol?
The IUPAC name of 5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol (CID 135438379) is 5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol.
What is the SMILES notation for 5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol?
The canonical SMILES for 5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol is Oc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(O)c1O.
What is the InChIKey of 5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol?
The InChIKey is SAELLXWOWUHJMY-UJVCHENRSA-N. The full InChI is InChI=1S/C32H22N4O3/c37-28-14-19(15-29(38)32(28)39)31-26-12-8-22(35-26)16-20-6-10-24(33-20)30(18-4-2-1-3-5-18)25-11-7-21(34-25)17-23-9-13-27(31)36-23/h1-17,33,36-39H/b20-16-,21-17-,22-16-,23-17-,30-24-,30-25-,31-26-,31-27-.
What are the key properties of 5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol?
5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol has a molecular weight of 510.55 g/mol, XLogP of 7.11, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(15-phenyl-21,23-dihydroporphyrin-5-yl)benzene-1,2,3-triol is sourced from PubChem (CID 135438379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).