5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde

C49H38N4O — CID 136824553

IUPAC5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4cc(C=O)c([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C49H38N4O/c1-29-5-13-33(14-6-29)45-38-21-22-39(50-38)46(34-15-7-30(2)8-16-34)41-25-26-43(52-41)48(36-19-11-32(4)12-20-36)49-37(28-54)27-44(53-49)47(42-24-23-40(45)51-42)35-17-9-31(3)10-18-35/h5-28,50,53H,1-4H3/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,49-48-
InChIKeySKEBFFBCBYDYSR-AWUUXPGOSA-N
MW698.87 g/mol
LogP12.37
Rot. Bonds5

About 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde

5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde (PubChem CID 136824553) has the molecular formula C49H38N4O and a molecular weight of 698.87 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde
PubChem CID136824553
Molecular FormulaC49H38N4O
Molecular Weight698.87 g/mol
Exact Mass698.30
IUPAC Name5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4cc(C=O)c([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C49H38N4O/c1-29-5-13-33(14-6-29)45-38-21-22-39(50-38)46(34-15-7-30(2)8-16-34)41-25-26-43(52-41)48(36-19-11-32(4)12-20-36)49-37(28-54)27-44(53-49)47(42-24-23-40(45)51-42)35-17-9-31(3)10-18-35/h5-28,50,53H,1-4H3/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,49-48-
InChIKeySKEBFFBCBYDYSR-AWUUXPGOSA-N
XLogP12.37
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid
CID 136824556
5-[(Z)-3-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 177447278
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
2-methyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 10031928
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin
CID 136862430
2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 137235484
10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde
CID 136754012
5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135453156

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde?
The IUPAC name of 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde (CID 136824553) is 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde.
What is the SMILES notation for 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde?
The canonical SMILES for 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4cc(C=O)c([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde?
The InChIKey is SKEBFFBCBYDYSR-AWUUXPGOSA-N. The full InChI is InChI=1S/C49H38N4O/c1-29-5-13-33(14-6-29)45-38-21-22-39(50-38)46(34-15-7-30(2)8-16-34)41-25-26-43(52-41)48(36-19-11-32(4)12-20-36)49-37(28-54)27-44(53-49)47(42-24-23-40(45)51-42)35-17-9-31(3)10-18-35/h5-28,50,53H,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-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde?
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde has a molecular weight of 698.87 g/mol, XLogP of 12.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde is sourced from PubChem (CID 136824553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).