5,10,15,20-tetrakis(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin

C52H46N4O8 — CID 135542238

IUPAC5,10,15,20-tetrakis(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(OC)cc(-c2c3nc(c(-c4cc(OC)cc(OC)c4)c4ccc([nH]4)c(-c4cc(OC)cc(OC)c4)c4nc(c(-c5cc(OC)cc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C52H46N4O8/c1-57-33-17-29(18-34(25-33)58-2)49-41-9-11-43(53-41)50(30-19-35(59-3)26-36(20-30)60-4)45-13-15-47(55-45)52(32-23-39(63-7)28-40(24-32)64-8)48-16-14-46(56-48)51(44-12-10-42(49)54-44)31-21-37(61-5)27-38(22-31)62-6/h9-28,53,56H,1-8H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyYNXRFPUCCCJMPX-RCOMQYLTSA-N
MW854.96 g/mol
LogP11.39
Rot. Bonds12

About 5,10,15,20-tetrakis(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 135542238) has the molecular formula C52H46N4O8 and a molecular weight of 854.96 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID135542238
Molecular FormulaC52H46N4O8
Molecular Weight854.96 g/mol
Exact Mass854.33
IUPAC Name5,10,15,20-tetrakis(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(OC)cc(-c2c3nc(c(-c4cc(OC)cc(OC)c4)c4ccc([nH]4)c(-c4cc(OC)cc(OC)c4)c4nc(c(-c5cc(OC)cc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C52H46N4O8/c1-57-33-17-29(18-34(25-33)58-2)49-41-9-11-43(53-41)50(30-19-35(59-3)26-36(20-30)60-4)45-13-15-47(55-45)52(32-23-39(63-7)28-40(24-32)64-8)48-16-14-46(56-48)51(44-12-10-42(49)54-44)31-21-37(61-5)27-38(22-31)62-6/h9-28,53,56H,1-8H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyYNXRFPUCCCJMPX-RCOMQYLTSA-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(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin (CID 135542238) is 5,10,15,20-tetrakis(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin is COc1cc(OC)cc(-c2c3nc(c(-c4cc(OC)cc(OC)c4)c4ccc([nH]4)c(-c4cc(OC)cc(OC)c4)c4nc(c(-c5cc(OC)cc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5,10,15,20-tetrakis(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is YNXRFPUCCCJMPX-RCOMQYLTSA-N. The full InChI is InChI=1S/C52H46N4O8/c1-57-33-17-29(18-34(25-33)58-2)49-41-9-11-43(53-41)50(30-19-35(59-3)26-36(20-30)60-4)45-13-15-47(55-45)52(32-23-39(63-7)28-40(24-32)64-8)48-16-14-46(56-48)51(44-12-10-42(49)54-44)31-21-37(61-5)27-38(22-31)62-6/h9-28,53,56H,1-8H3/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(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(3,5-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(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135542238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).