2-(4-prop-2-enylphenyl)porphyrin

C29H20N4 — CID 175040677

IUPAC2-(4-prop-2-enylphenyl)porphyrin
SMILESC=CCc1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1
InChIInChI=1S/C29H20N4/c1-2-3-19-4-6-20(7-5-19)28-17-27-16-25-11-10-23(31-25)14-21-8-9-22(30-21)15-24-12-13-26(32-24)18-29(28)33-27/h2,4-18H,1,3H2/b21-14-,22-15-,23-14-,24-15-,25-16-,26-18-,27-16-,29-18-
InChIKeyNHVCKWHCBUMFMM-TZGNXONPSA-N
MW424.51 g/mol
LogP5.83
Rot. Bonds3

About 2-(4-prop-2-enylphenyl)porphyrin

2-(4-prop-2-enylphenyl)porphyrin (PubChem CID 175040677) has the molecular formula C29H20N4 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-(4-prop-2-enylphenyl)porphyrin.

Molecular Properties

Compound Name2-(4-prop-2-enylphenyl)porphyrin
PubChem CID175040677
Molecular FormulaC29H20N4
Molecular Weight424.51 g/mol
Exact Mass424.17
IUPAC Name2-(4-prop-2-enylphenyl)porphyrin
SMILESC=CCc1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1
InChIInChI=1S/C29H20N4/c1-2-3-19-4-6-20(7-5-19)28-17-27-16-25-11-10-23(31-25)14-21-8-9-22(30-21)15-24-12-13-26(32-24)18-29(28)33-27/h2,4-18H,1,3H2/b21-14-,22-15-,23-14-,24-15-,25-16-,26-18-,27-16-,29-18-
InChIKeyNHVCKWHCBUMFMM-TZGNXONPSA-N
XLogP5.83
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-2-enylphenyl)porphyrin?
The IUPAC name of 2-(4-prop-2-enylphenyl)porphyrin (CID 175040677) is 2-(4-prop-2-enylphenyl)porphyrin.
What is the SMILES notation for 2-(4-prop-2-enylphenyl)porphyrin?
The canonical SMILES for 2-(4-prop-2-enylphenyl)porphyrin is C=CCc1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1.
What is the InChIKey of 2-(4-prop-2-enylphenyl)porphyrin?
The InChIKey is NHVCKWHCBUMFMM-TZGNXONPSA-N. The full InChI is InChI=1S/C29H20N4/c1-2-3-19-4-6-20(7-5-19)28-17-27-16-25-11-10-23(31-25)14-21-8-9-22(30-21)15-24-12-13-26(32-24)18-29(28)33-27/h2,4-18H,1,3H2/b21-14-,22-15-,23-14-,24-15-,25-16-,26-18-,27-16-,29-18-.
What are the key properties of 2-(4-prop-2-enylphenyl)porphyrin?
2-(4-prop-2-enylphenyl)porphyrin has a molecular weight of 424.51 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-enylphenyl)porphyrin is sourced from PubChem (CID 175040677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).