5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin

C52H46N4O8 — CID 135542237

IUPAC5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cccc(OC)c1-c1c2nc(c(-c3c(OC)cccc3OC)c3ccc([nH]3)c(-c3c(OC)cccc3OC)c3nc(c(-c4c(OC)cccc4OC)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C52H46N4O8/c1-57-37-13-9-14-38(58-2)49(37)45-29-21-23-31(53-29)46(50-39(59-3)15-10-16-40(50)60-4)33-25-27-35(55-33)48(52-43(63-7)19-12-20-44(52)64-8)36-28-26-34(56-36)47(32-24-22-30(45)54-32)51-41(61-5)17-11-18-42(51)62-6/h9-28,53,56H,1-8H3/b45-29+,45-30+,46-31+,46-33+,47-32+,47-34+,48-35+,48-36+
InChIKeyYBXSRUSOAMLUNL-ZMVQRVHOSA-N
MW854.96 g/mol
LogP11.39
Rot. Bonds12

About 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 135542237) has the molecular formula C52H46N4O8 and a molecular weight of 854.96 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID135542237
Molecular FormulaC52H46N4O8
Molecular Weight854.96 g/mol
Exact Mass854.33
IUPAC Name5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cccc(OC)c1-c1c2nc(c(-c3c(OC)cccc3OC)c3ccc([nH]3)c(-c3c(OC)cccc3OC)c3nc(c(-c4c(OC)cccc4OC)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C52H46N4O8/c1-57-37-13-9-14-38(58-2)49(37)45-29-21-23-31(53-29)46(50-39(59-3)15-10-16-40(50)60-4)33-25-27-35(55-33)48(52-43(63-7)19-12-20-44(52)64-8)36-28-26-34(56-36)47(32-24-22-30(45)54-32)51-41(61-5)17-11-18-42(51)62-6/h9-28,53,56H,1-8H3/b45-29+,45-30+,46-31+,46-33+,47-32+,47-34+,48-35+,48-36+
InChIKeyYBXSRUSOAMLUNL-ZMVQRVHOSA-N
XLogP11.39
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.96
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin (CID 135542237) is 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin is COc1cccc(OC)c1-c1c2nc(c(-c3c(OC)cccc3OC)c3ccc([nH]3)c(-c3c(OC)cccc3OC)c3nc(c(-c4c(OC)cccc4OC)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is YBXSRUSOAMLUNL-ZMVQRVHOSA-N. The full InChI is InChI=1S/C52H46N4O8/c1-57-37-13-9-14-38(58-2)49(37)45-29-21-23-31(53-29)46(50-39(59-3)15-10-16-40(50)60-4)33-25-27-35(55-33)48(52-43(63-7)19-12-20-44(52)64-8)36-28-26-34(56-36)47(32-24-22-30(45)54-32)51-41(61-5)17-11-18-42(51)62-6/h9-28,53,56H,1-8H3/b45-29+,45-30+,46-31+,46-33+,47-32+,47-34+,48-35+,48-36+.
What are the key properties of 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 854.96 g/mol, XLogP of 11.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135542237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).