4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol

C44H30N4O8 — CID 135476079

IUPAC4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2c3nc(c(-c4ccc(O)c(O)c4)c4ccc([nH]4)c(-c4ccc(O)c(O)c4)c4nc(c(-c5ccc(O)c(O)c5)c5ccc2[nH]5)C=C4)C=C3)cc1O
InChIInChI=1S/C44H30N4O8/c49-33-13-1-21(17-37(33)53)41-25-5-7-27(45-25)42(22-2-14-34(50)38(54)18-22)29-9-11-31(47-29)44(24-4-16-36(52)40(56)20-24)32-12-10-30(48-32)43(28-8-6-26(41)46-28)23-3-15-35(51)39(55)19-23/h1-20,45,48-56H/b41-25-,41-26-,42-27-,42-29-,43-28-,43-30-,44-31-,44-32-
InChIKeyZDBRRAWBJQIPKT-XBPNCIJHSA-N
MW742.74 g/mol
LogP8.97
Rot. Bonds4

About 4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol

4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol (PubChem CID 135476079) has the molecular formula C44H30N4O8 and a molecular weight of 742.74 g/mol. Its IUPAC name is 4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol
PubChem CID135476079
Molecular FormulaC44H30N4O8
Molecular Weight742.74 g/mol
Exact Mass742.21
IUPAC Name4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol
SMILESOc1ccc(-c2c3nc(c(-c4ccc(O)c(O)c4)c4ccc([nH]4)c(-c4ccc(O)c(O)c4)c4nc(c(-c5ccc(O)c(O)c5)c5ccc2[nH]5)C=C4)C=C3)cc1O
InChIInChI=1S/C44H30N4O8/c49-33-13-1-21(17-37(33)53)41-25-5-7-27(45-25)42(22-2-14-34(50)38(54)18-22)29-9-11-31(47-29)44(24-4-16-36(52)40(56)20-24)32-12-10-30(48-32)43(28-8-6-26(41)46-28)23-3-15-35(51)39(55)19-23/h1-20,45,48-56H/b41-25-,41-26-,42-27-,42-29-,43-28-,43-30-,44-31-,44-32-
InChIKeyZDBRRAWBJQIPKT-XBPNCIJHSA-N
XLogP8.97
TPSA219.20 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.74
LogP ≤ 58.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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 4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol (CID 135476079) is 4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol is Oc1ccc(-c2c3nc(c(-c4ccc(O)c(O)c4)c4ccc([nH]4)c(-c4ccc(O)c(O)c4)c4nc(c(-c5ccc(O)c(O)c5)c5ccc2[nH]5)C=C4)C=C3)cc1O.
What is the InChIKey of 4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol?
The InChIKey is ZDBRRAWBJQIPKT-XBPNCIJHSA-N. The full InChI is InChI=1S/C44H30N4O8/c49-33-13-1-21(17-37(33)53)41-25-5-7-27(45-25)42(22-2-14-34(50)38(54)18-22)29-9-11-31(47-29)44(24-4-16-36(52)40(56)20-24)32-12-10-30(48-32)43(28-8-6-26(41)46-28)23-3-15-35(51)39(55)19-23/h1-20,45,48-56H/b41-25-,41-26-,42-27-,42-29-,43-28-,43-30-,44-31-,44-32-.
What are the key properties of 4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol?
4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol has a molecular weight of 742.74 g/mol, XLogP of 8.97, 4 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(3,4-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-diol is sourced from PubChem (CID 135476079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).