5-(4-methylphenyl)porphyrin

C27H18N4 — CID 67722552

IUPAC5-(4-methylphenyl)porphyrin
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc1
InChIInChI=1S/C27H18N4/c1-17-2-4-18(5-3-17)27-25-12-10-23(30-25)15-21-8-6-19(28-21)14-20-7-9-22(29-20)16-24-11-13-26(27)31-24/h2-16H,1H3/b19-14-,20-14-,21-15-,22-16-,23-15-,24-16-,27-25-,27-26-
InChIKeyDDIWRCIHYQQDRI-YTIBFTMPSA-N
MW398.47 g/mol
LogP5.41
Rot. Bonds1

About 5-(4-methylphenyl)porphyrin

5-(4-methylphenyl)porphyrin (PubChem CID 67722552) has the molecular formula C27H18N4 and a molecular weight of 398.47 g/mol. Its IUPAC name is 5-(4-methylphenyl)porphyrin.

Molecular Properties

Compound Name5-(4-methylphenyl)porphyrin
PubChem CID67722552
Molecular FormulaC27H18N4
Molecular Weight398.47 g/mol
Exact Mass398.15
IUPAC Name5-(4-methylphenyl)porphyrin
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc1
InChIInChI=1S/C27H18N4/c1-17-2-4-18(5-3-17)27-25-12-10-23(30-25)15-21-8-6-19(28-21)14-20-7-9-22(29-20)16-24-11-13-26(27)31-24/h2-16H,1H3/b19-14-,20-14-,21-15-,22-16-,23-15-,24-16-,27-25-,27-26-
InChIKeyDDIWRCIHYQQDRI-YTIBFTMPSA-N
XLogP5.41
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)porphyrin?
The IUPAC name of 5-(4-methylphenyl)porphyrin (CID 67722552) is 5-(4-methylphenyl)porphyrin.
What is the SMILES notation for 5-(4-methylphenyl)porphyrin?
The canonical SMILES for 5-(4-methylphenyl)porphyrin is Cc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc1.
What is the InChIKey of 5-(4-methylphenyl)porphyrin?
The InChIKey is DDIWRCIHYQQDRI-YTIBFTMPSA-N. The full InChI is InChI=1S/C27H18N4/c1-17-2-4-18(5-3-17)27-25-12-10-23(30-25)15-21-8-6-19(28-21)14-20-7-9-22(29-20)16-24-11-13-26(27)31-24/h2-16H,1H3/b19-14-,20-14-,21-15-,22-16-,23-15-,24-16-,27-25-,27-26-.
What are the key properties of 5-(4-methylphenyl)porphyrin?
5-(4-methylphenyl)porphyrin has a molecular weight of 398.47 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)porphyrin is sourced from PubChem (CID 67722552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).