5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde

C49H38N4O5 — CID 10033368

IUPAC5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4cc(C=O)c([nH]4)c(-c4ccc(OC)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C49H38N4O5/c1-55-34-13-5-29(6-14-34)45-38-21-22-39(50-38)46(30-7-15-35(56-2)16-8-30)41-25-26-43(52-41)48(32-11-19-37(58-4)20-12-32)49-33(28-54)27-44(53-49)47(42-24-23-40(45)51-42)31-9-17-36(57-3)18-10-31/h5-28,51,53H,1-4H3/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,49-48-
InChIKeyRBWZRNIJAFBGNW-AWUUXPGOSA-N
MW762.87 g/mol
LogP11.17
Rot. Bonds9

About 5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde

5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde (PubChem CID 10033368) has the molecular formula C49H38N4O5 and a molecular weight of 762.87 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde
PubChem CID10033368
Molecular FormulaC49H38N4O5
Molecular Weight762.87 g/mol
Exact Mass762.28
IUPAC Name5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4cc(C=O)c([nH]4)c(-c4ccc(OC)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C49H38N4O5/c1-55-34-13-5-29(6-14-34)45-38-21-22-39(50-38)46(30-7-15-35(56-2)16-8-30)41-25-26-43(52-41)48(32-11-19-37(58-4)20-12-32)49-33(28-54)27-44(53-49)47(42-24-23-40(45)51-42)31-9-17-36(57-3)18-10-31/h5-28,51,53H,1-4H3/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,49-48-
InChIKeyRBWZRNIJAFBGNW-AWUUXPGOSA-N
XLogP11.17
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde?
The IUPAC name of 5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde (CID 10033368) is 5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde.
What is the SMILES notation for 5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde?
The canonical SMILES for 5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde is COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4cc(C=O)c([nH]4)c(-c4ccc(OC)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde?
The InChIKey is RBWZRNIJAFBGNW-AWUUXPGOSA-N. The full InChI is InChI=1S/C49H38N4O5/c1-55-34-13-5-29(6-14-34)45-38-21-22-39(50-38)46(30-7-15-35(56-2)16-8-30)41-25-26-43(52-41)48(32-11-19-37(58-4)20-12-32)49-33(28-54)27-44(53-49)47(42-24-23-40(45)51-42)31-9-17-36(57-3)18-10-31/h5-28,51,53H,1-4H3/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,49-48-.
What are the key properties of 5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde?
5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde has a molecular weight of 762.87 g/mol, XLogP of 11.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin-2-carbaldehyde is sourced from PubChem (CID 10033368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).