5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin

C58H46N4O6 — CID 136832905

IUPAC5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(OC)cc(-c2c3nc(c(-c4cc(OC)cc(OC)c4)c4ccc([nH]4)c(-c4c5ccccc5cc5ccccc45)c4nc(c(-c5cc(OC)cc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C58H46N4O6/c1-63-38-24-35(25-39(30-38)64-2)54-46-15-17-48(59-46)55(36-26-40(65-3)31-41(27-36)66-4)50-19-21-52(61-50)58(57-44-13-9-7-11-33(44)23-34-12-8-10-14-45(34)57)53-22-20-51(62-53)56(49-18-16-47(54)60-49)37-28-42(67-5)32-43(29-37)68-6/h7-32,59,62H,1-6H3/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,58-52+,58-53+
InChIKeyCZLGNZJUSMVPIL-HDYAKJHFSA-N
MW895.03 g/mol
LogP13.68
Rot. Bonds10

About 5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin

5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 136832905) has the molecular formula C58H46N4O6 and a molecular weight of 895.03 g/mol. Its IUPAC name is 5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID136832905
Molecular FormulaC58H46N4O6
Molecular Weight895.03 g/mol
Exact Mass894.34
IUPAC Name5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(OC)cc(-c2c3nc(c(-c4cc(OC)cc(OC)c4)c4ccc([nH]4)c(-c4c5ccccc5cc5ccccc45)c4nc(c(-c5cc(OC)cc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C58H46N4O6/c1-63-38-24-35(25-39(30-38)64-2)54-46-15-17-48(59-46)55(36-26-40(65-3)31-41(27-36)66-4)50-19-21-52(61-50)58(57-44-13-9-7-11-33(44)23-34-12-8-10-14-45(34)57)53-22-20-51(62-53)56(49-18-16-47(54)60-49)37-28-42(67-5)32-43(29-37)68-6/h7-32,59,62H,1-6H3/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,58-52+,58-53+
InChIKeyCZLGNZJUSMVPIL-HDYAKJHFSA-N
XLogP13.68
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.03
LogP ≤ 513.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
10,15,20-tris(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 11585878
15-(4-methoxyphenyl)-10,20-diphenyl-21,22-dihydroporphyrin
CID 10603098
iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175729519
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin
CID 137303704
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782
5-methoxy-2-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 136703562
5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 101187091
2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile
CID 102360241
5-(4-fluoro-3-methylphenyl)-10-(4-methoxyphenyl)-15-(4-methylphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 135447688

Frequently Asked Questions

What is the IUPAC name of 5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin (CID 136832905) is 5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin is COc1cc(OC)cc(-c2c3nc(c(-c4cc(OC)cc(OC)c4)c4ccc([nH]4)c(-c4c5ccccc5cc5ccccc45)c4nc(c(-c5cc(OC)cc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is CZLGNZJUSMVPIL-HDYAKJHFSA-N. The full InChI is InChI=1S/C58H46N4O6/c1-63-38-24-35(25-39(30-38)64-2)54-46-15-17-48(59-46)55(36-26-40(65-3)31-41(27-36)66-4)50-19-21-52(61-50)58(57-44-13-9-7-11-33(44)23-34-12-8-10-14-45(34)57)53-22-20-51(62-53)56(49-18-16-47(54)60-49)37-28-42(67-5)32-43(29-37)68-6/h7-32,59,62H,1-6H3/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,58-52+,58-53+.
What are the key properties of 5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin?
5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 895.03 g/mol, XLogP of 13.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136832905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).