[3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate

C51H34N4O5 — CID 136716533

IUPAC[3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
SMILESO=C(Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1)c1ccccc1
InChIInChI=1S/C51H34N4O5/c56-35-14-4-10-31(26-35)47-39-18-20-41(52-39)48(32-11-5-15-36(57)27-32)43-22-24-45(54-43)50(34-13-7-17-38(29-34)60-51(59)30-8-2-1-3-9-30)46-25-23-44(55-46)49(42-21-19-40(47)53-42)33-12-6-16-37(58)28-33/h1-29,52,55-58H/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-
InChIKeyRJWKUJLEZDJJDO-VZQFQVGISA-N
MW782.86 g/mol
LogP11.66
Rot. Bonds6

About [3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate

[3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate (PubChem CID 136716533) has the molecular formula C51H34N4O5 and a molecular weight of 782.86 g/mol. Its IUPAC name is [3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate.

Molecular Properties

Compound Name[3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
PubChem CID136716533
Molecular FormulaC51H34N4O5
Molecular Weight782.86 g/mol
Exact Mass782.25
IUPAC Name[3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
SMILESO=C(Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1)c1ccccc1
InChIInChI=1S/C51H34N4O5/c56-35-14-4-10-31(26-35)47-39-18-20-41(52-39)48(32-11-5-15-36(57)27-32)43-22-24-45(54-43)50(34-13-7-17-38(29-34)60-51(59)30-8-2-1-3-9-30)46-25-23-44(55-46)49(42-21-19-40(47)53-42)33-12-6-16-37(58)28-33/h1-29,52,55-58H/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-
InChIKeyRJWKUJLEZDJJDO-VZQFQVGISA-N
XLogP11.66
TPSA144.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.86
LogP ≤ 511.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
[4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
CID 101439024
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
(10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate
CID 136908142
5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin
CID 137303704
[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate
CID 137247112
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid
CID 135928548
2,7,12,17-tetrakis(3-methoxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
CID 10169253

Frequently Asked Questions

What is the IUPAC name of [3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate?
The IUPAC name of [3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate (CID 136716533) is [3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate.
What is the SMILES notation for [3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate?
The canonical SMILES for [3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate is O=C(Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1)c1ccccc1.
What is the InChIKey of [3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate?
The InChIKey is RJWKUJLEZDJJDO-VZQFQVGISA-N. The full InChI is InChI=1S/C51H34N4O5/c56-35-14-4-10-31(26-35)47-39-18-20-41(52-39)48(32-11-5-15-36(57)27-32)43-22-24-45(54-43)50(34-13-7-17-38(29-34)60-51(59)30-8-2-1-3-9-30)46-25-23-44(55-46)49(42-21-19-40(47)53-42)33-12-6-16-37(58)28-33/h1-29,52,55-58H/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-.
What are the key properties of [3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate?
[3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate has a molecular weight of 782.86 g/mol, XLogP of 11.66, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate is sourced from PubChem (CID 136716533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).