2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin

C52H44N4 — CID 67905120

IUPAC2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin
SMILESCc1ccc(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7ccc(C)cc7C)C2=N3)C(c2ccc(C)cc2C)=C6c2ccc(C)cc2C)C=C5)C=C4)c(C)c1
InChIInChI=1S/C52H44N4/c1-29-9-17-42(33(5)21-29)46-27-41-26-39-14-13-37(53-39)25-38-15-16-40(54-38)28-47-48(43-18-10-30(2)22-34(43)6)49(44-19-11-31(3)23-35(44)7)52(56-47)50(51(46)55-41)45-20-12-32(4)24-36(45)8/h9-28H,1-8H3/b37-25-,38-25-,39-26-,40-28-,41-26-,47-28-,51-50-,52-50-
InChIKeyTXKSTTOUEPATEV-WHFIEZHASA-N
MW724.95 g/mol
LogP12.16
Rot. Bonds4

About 2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin

2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin (PubChem CID 67905120) has the molecular formula C52H44N4 and a molecular weight of 724.95 g/mol. Its IUPAC name is 2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin.

Molecular Properties

Compound Name2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin
PubChem CID67905120
Molecular FormulaC52H44N4
Molecular Weight724.95 g/mol
Exact Mass724.36
IUPAC Name2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin
SMILESCc1ccc(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7ccc(C)cc7C)C2=N3)C(c2ccc(C)cc2C)=C6c2ccc(C)cc2C)C=C5)C=C4)c(C)c1
InChIInChI=1S/C52H44N4/c1-29-9-17-42(33(5)21-29)46-27-41-26-39-14-13-37(53-39)25-38-15-16-40(54-38)28-47-48(43-18-10-30(2)22-34(43)6)49(44-19-11-31(3)23-35(44)7)52(56-47)50(51(46)55-41)45-20-12-32(4)24-36(45)8/h9-28H,1-8H3/b37-25-,38-25-,39-26-,40-28-,41-26-,47-28-,51-50-,52-50-
InChIKeyTXKSTTOUEPATEV-WHFIEZHASA-N
XLogP12.16
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin?
The IUPAC name of 2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin (CID 67905120) is 2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin.
What is the SMILES notation for 2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin?
The canonical SMILES for 2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin is Cc1ccc(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7ccc(C)cc7C)C2=N3)C(c2ccc(C)cc2C)=C6c2ccc(C)cc2C)C=C5)C=C4)c(C)c1.
What is the InChIKey of 2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin?
The InChIKey is TXKSTTOUEPATEV-WHFIEZHASA-N. The full InChI is InChI=1S/C52H44N4/c1-29-9-17-42(33(5)21-29)46-27-41-26-39-14-13-37(53-39)25-38-15-16-40(54-38)28-47-48(43-18-10-30(2)22-34(43)6)49(44-19-11-31(3)23-35(44)7)52(56-47)50(51(46)55-41)45-20-12-32(4)24-36(45)8/h9-28H,1-8H3/b37-25-,38-25-,39-26-,40-28-,41-26-,47-28-,51-50-,52-50-.
What are the key properties of 2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin?
2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin has a molecular weight of 724.95 g/mol, XLogP of 12.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetrakis(2,4-dimethylphenyl)porphyrin is sourced from PubChem (CID 67905120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).