(10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate

C48H30N4O8 — CID 136908142

IUPAC(10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate
SMILESO=C(Oc1c2nc(c(OC(=O)c3ccccc3)c3ccc([nH]3)c(OC(=O)c3ccccc3)c3nc(c(OC(=O)c4ccccc4)c4ccc1[nH]4)C=C3)C=C2)c1ccccc1
InChIInChI=1S/C48H30N4O8/c53-45(29-13-5-1-6-14-29)57-41-33-21-23-35(49-33)42(58-46(54)30-15-7-2-8-16-30)37-25-27-39(51-37)44(60-48(56)32-19-11-4-12-20-32)40-28-26-38(52-40)43(36-24-22-34(41)50-36)59-47(55)31-17-9-3-10-18-31/h1-28,49,52H/b41-33+,41-34+,42-35+,42-37+,43-36+,43-38+,44-39+,44-40+
InChIKeyQOVMDLBGVYQNLT-WYGWEXIFSA-N
MW790.79 g/mol
LogP9.53
Rot. Bonds8

About (10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate

(10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate (PubChem CID 136908142) has the molecular formula C48H30N4O8 and a molecular weight of 790.79 g/mol. Its IUPAC name is (10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate.

Molecular Properties

Compound Name(10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate
PubChem CID136908142
Molecular FormulaC48H30N4O8
Molecular Weight790.79 g/mol
Exact Mass790.21
IUPAC Name(10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate
SMILESO=C(Oc1c2nc(c(OC(=O)c3ccccc3)c3ccc([nH]3)c(OC(=O)c3ccccc3)c3nc(c(OC(=O)c4ccccc4)c4ccc1[nH]4)C=C3)C=C2)c1ccccc1
InChIInChI=1S/C48H30N4O8/c53-45(29-13-5-1-6-14-29)57-41-33-21-23-35(49-33)42(58-46(54)30-15-7-2-8-16-30)37-25-27-39(51-37)44(60-48(56)32-19-11-4-12-20-32)40-28-26-38(52-40)43(36-24-22-34(41)50-36)59-47(55)31-17-9-3-10-18-31/h1-28,49,52H/b41-33+,41-34+,42-35+,42-37+,43-36+,43-38+,44-39+,44-40+
InChIKeyQOVMDLBGVYQNLT-WYGWEXIFSA-N
XLogP9.53
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.79
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
CID 101439024
[3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
CID 136716533
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
9H-carbazol-3-yl benzoate
CID 142723701
(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256
(3,5-dichloro-2,6-dimethyl-4-pyridinyl) benzoate
CID 569567
[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate
CID 137247112
(2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate
CID 124780531
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
1-dodecyl-3-[3-[[10,15,20-tris[3-(dodecylcarbamoylamino)propoxy]-21,22-dihydroporphyrin-5-yl]oxy]propyl]urea
CID 101377765
(5-oxo-1,2-dihydropyrrol-3-yl) benzoate
CID 15270201
nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 158282965

Frequently Asked Questions

What is the IUPAC name of (10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate?
The IUPAC name of (10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate (CID 136908142) is (10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate.
What is the SMILES notation for (10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate?
The canonical SMILES for (10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate is O=C(Oc1c2nc(c(OC(=O)c3ccccc3)c3ccc([nH]3)c(OC(=O)c3ccccc3)c3nc(c(OC(=O)c4ccccc4)c4ccc1[nH]4)C=C3)C=C2)c1ccccc1.
What is the InChIKey of (10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate?
The InChIKey is QOVMDLBGVYQNLT-WYGWEXIFSA-N. The full InChI is InChI=1S/C48H30N4O8/c53-45(29-13-5-1-6-14-29)57-41-33-21-23-35(49-33)42(58-46(54)30-15-7-2-8-16-30)37-25-27-39(51-37)44(60-48(56)32-19-11-4-12-20-32)40-28-26-38(52-40)43(36-24-22-34(41)50-36)59-47(55)31-17-9-3-10-18-31/h1-28,49,52H/b41-33+,41-34+,42-35+,42-37+,43-36+,43-38+,44-39+,44-40+.
What are the key properties of (10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate?
(10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate has a molecular weight of 790.79 g/mol, XLogP of 9.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10,15,20-tribenzoyloxy-21,23-dihydroporphyrin-5-yl) benzoate is sourced from PubChem (CID 136908142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).