5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin

C52H46N4O4 — CID 135476644

IUPAC5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin
SMILESCCOc1ccc(-c2c3nc(c(-c4ccc(OCC)cc4)c4ccc([nH]4)c(-c4ccc(OCC)cc4)c4nc(c(-c5ccc(OCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H46N4O4/c1-5-57-37-17-9-33(10-18-37)49-41-25-27-43(53-41)50(34-11-19-38(20-12-34)58-6-2)45-29-31-47(55-45)52(36-15-23-40(24-16-36)60-8-4)48-32-30-46(56-48)51(44-28-26-42(49)54-44)35-13-21-39(22-14-35)59-7-3/h9-32,53,56H,5-8H2,1-4H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyRPIIEPQBFDFIOA-RCOMQYLTSA-N
MW790.96 g/mol
LogP12.92
Rot. Bonds12

About 5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 135476644) has the molecular formula C52H46N4O4 and a molecular weight of 790.96 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID135476644
Molecular FormulaC52H46N4O4
Molecular Weight790.96 g/mol
Exact Mass790.35
IUPAC Name5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin
SMILESCCOc1ccc(-c2c3nc(c(-c4ccc(OCC)cc4)c4ccc([nH]4)c(-c4ccc(OCC)cc4)c4nc(c(-c5ccc(OCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H46N4O4/c1-5-57-37-17-9-33(10-18-37)49-41-25-27-43(53-41)50(34-11-19-38(20-12-34)58-6-2)45-29-31-47(55-45)52(36-15-23-40(24-16-36)60-8-4)48-32-30-46(56-48)51(44-28-26-42(49)54-44)35-13-21-39(22-14-35)59-7-3/h9-32,53,56H,5-8H2,1-4H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyRPIIEPQBFDFIOA-RCOMQYLTSA-N
XLogP12.92
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.96
LogP ≤ 512.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin (CID 135476644) is 5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin is CCOc1ccc(-c2c3nc(c(-c4ccc(OCC)cc4)c4ccc([nH]4)c(-c4ccc(OCC)cc4)c4nc(c(-c5ccc(OCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is RPIIEPQBFDFIOA-RCOMQYLTSA-N. The full InChI is InChI=1S/C52H46N4O4/c1-5-57-37-17-9-33(10-18-37)49-41-25-27-43(53-41)50(34-11-19-38(20-12-34)58-6-2)45-29-31-47(55-45)52(36-15-23-40(24-16-36)60-8-4)48-32-30-46(56-48)51(44-28-26-42(49)54-44)35-13-21-39(22-14-35)59-7-3/h9-32,53,56H,5-8H2,1-4H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-.
What are the key properties of 5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 790.96 g/mol, XLogP of 12.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-ethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135476644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).