5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin

C52H46N4O4 — CID 19901228

IUPAC5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin
SMILESCOc1ccc(Cc2c3nc(c(Cc4ccc(OC)cc4)c4ccc([nH]4)c(Cc4ccc(OC)cc4)c4ccc([nH]4)c(Cc4ccc(OC)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C52H46N4O4/c1-57-37-13-5-33(6-14-37)29-41-45-21-23-47(53-45)42(30-34-7-15-38(58-2)16-8-34)49-25-27-51(55-49)44(32-36-11-19-40(60-4)20-12-36)52-28-26-50(56-52)43(48-24-22-46(41)54-48)31-35-9-17-39(59-3)18-10-35/h5-28,53-54H,29-32H2,1-4H3/b45-41-,46-41-,47-42-,48-43-,49-42-,50-43-,51-44-,52-44-
InChIKeyPXRIHGVHYFHAOA-PLBBUBFRSA-N
MW790.96 g/mol
LogP11.05
Rot. Bonds12

About 5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin

5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin (PubChem CID 19901228) has the molecular formula C52H46N4O4 and a molecular weight of 790.96 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin
PubChem CID19901228
Molecular FormulaC52H46N4O4
Molecular Weight790.96 g/mol
Exact Mass790.35
IUPAC Name5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin
SMILESCOc1ccc(Cc2c3nc(c(Cc4ccc(OC)cc4)c4ccc([nH]4)c(Cc4ccc(OC)cc4)c4ccc([nH]4)c(Cc4ccc(OC)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C52H46N4O4/c1-57-37-13-5-33(6-14-37)29-41-45-21-23-47(53-45)42(30-34-7-15-38(58-2)16-8-34)49-25-27-51(55-49)44(32-36-11-19-40(60-4)20-12-36)52-28-26-50(56-52)43(48-24-22-46(41)54-48)31-35-9-17-39(59-3)18-10-35/h5-28,53-54H,29-32H2,1-4H3/b45-41-,46-41-,47-42-,48-43-,49-42-,50-43-,51-44-,52-44-
InChIKeyPXRIHGVHYFHAOA-PLBBUBFRSA-N
XLogP11.05
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 ≤ 511.05
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-methoxyphenyl)methyl]-21,22-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin (CID 19901228) is 5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin is COc1ccc(Cc2c3nc(c(Cc4ccc(OC)cc4)c4ccc([nH]4)c(Cc4ccc(OC)cc4)c4ccc([nH]4)c(Cc4ccc(OC)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin?
The InChIKey is PXRIHGVHYFHAOA-PLBBUBFRSA-N. The full InChI is InChI=1S/C52H46N4O4/c1-57-37-13-5-33(6-14-37)29-41-45-21-23-47(53-45)42(30-34-7-15-38(58-2)16-8-34)49-25-27-51(55-49)44(32-36-11-19-40(60-4)20-12-36)52-28-26-50(56-52)43(48-24-22-46(41)54-48)31-35-9-17-39(59-3)18-10-35/h5-28,53-54H,29-32H2,1-4H3/b45-41-,46-41-,47-42-,48-43-,49-42-,50-43-,51-44-,52-44-.
What are the key properties of 5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin?
5,10,15,20-tetrakis[(4-methoxyphenyl)methyl]-21,22-dihydroporphyrin has a molecular weight of 790.96 g/mol, XLogP of 11.05, 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-methoxyphenyl)methyl]-21,22-dihydroporphyrin is sourced from PubChem (CID 19901228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).