[4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate

C52H38N4O8 — CID 135590702

IUPAC[4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2c3nc(c(-c4ccc(OC(C)=O)cc4)c4ccc([nH]4)c(-c4ccc(OC(C)=O)cc4)c4nc(c(-c5ccc(OC(C)=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H38N4O8/c1-29(57)61-37-13-5-33(6-14-37)49-41-21-23-43(53-41)50(34-7-15-38(16-8-34)62-30(2)58)45-25-27-47(55-45)52(36-11-19-40(20-12-36)64-32(4)60)48-28-26-46(56-48)51(44-24-22-42(49)54-44)35-9-17-39(18-10-35)63-31(3)59/h5-28,53,56H,1-4H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyKCDWRULUWBAKKW-RCOMQYLTSA-N
MW846.90 g/mol
LogP11.02
Rot. Bonds8

About [4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate

[4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate (PubChem CID 135590702) has the molecular formula C52H38N4O8 and a molecular weight of 846.90 g/mol. Its IUPAC name is [4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate
PubChem CID135590702
Molecular FormulaC52H38N4O8
Molecular Weight846.90 g/mol
Exact Mass846.27
IUPAC Name[4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2c3nc(c(-c4ccc(OC(C)=O)cc4)c4ccc([nH]4)c(-c4ccc(OC(C)=O)cc4)c4nc(c(-c5ccc(OC(C)=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H38N4O8/c1-29(57)61-37-13-5-33(6-14-37)49-41-21-23-43(53-41)50(34-7-15-38(16-8-34)62-30(2)58)45-25-27-47(55-45)52(36-11-19-40(20-12-36)64-32(4)60)48-28-26-46(56-48)51(44-24-22-42(49)54-44)35-9-17-39(18-10-35)63-31(3)59/h5-28,53,56H,1-4H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyKCDWRULUWBAKKW-RCOMQYLTSA-N
XLogP11.02
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.90
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate?
The IUPAC name of [4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate (CID 135590702) is [4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate.
What is the SMILES notation for [4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate?
The canonical SMILES for [4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2c3nc(c(-c4ccc(OC(C)=O)cc4)c4ccc([nH]4)c(-c4ccc(OC(C)=O)cc4)c4nc(c(-c5ccc(OC(C)=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of [4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate?
The InChIKey is KCDWRULUWBAKKW-RCOMQYLTSA-N. The full InChI is InChI=1S/C52H38N4O8/c1-29(57)61-37-13-5-33(6-14-37)49-41-21-23-43(53-41)50(34-7-15-38(16-8-34)62-30(2)58)45-25-27-47(55-45)52(36-11-19-40(20-12-36)64-32(4)60)48-28-26-46(56-48)51(44-24-22-42(49)54-44)35-9-17-39(18-10-35)63-31(3)59/h5-28,53,56H,1-4H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-.
What are the key properties of [4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate?
[4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate has a molecular weight of 846.90 g/mol, XLogP of 11.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,15,20-tris(4-acetyloxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate is sourced from PubChem (CID 135590702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).