2-prop-2-enylporphyrin

C23H16N4 — CID 68670588

IUPAC2-prop-2-enylporphyrin
SMILESC=CCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C23H16N4/c1-2-3-15-10-22-13-20-7-6-18(25-20)11-16-4-5-17(24-16)12-19-8-9-21(26-19)14-23(15)27-22/h2,4-14H,1,3H2/b16-11-,17-12-,18-11-,19-12-,20-13-,21-14-,22-13-,23-14-
InChIKeyHKSVKSUWBIEORE-BBFAQAKDSA-N
MW348.41 g/mol
LogP4.53
Rot. Bonds2

About 2-prop-2-enylporphyrin

2-prop-2-enylporphyrin (PubChem CID 68670588) has the molecular formula C23H16N4 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-prop-2-enylporphyrin.

Molecular Properties

Compound Name2-prop-2-enylporphyrin
PubChem CID68670588
Molecular FormulaC23H16N4
Molecular Weight348.41 g/mol
Exact Mass348.14
IUPAC Name2-prop-2-enylporphyrin
SMILESC=CCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C23H16N4/c1-2-3-15-10-22-13-20-7-6-18(25-20)11-16-4-5-17(24-16)12-19-8-9-21(26-19)14-23(15)27-22/h2,4-14H,1,3H2/b16-11-,17-12-,18-11-,19-12-,20-13-,21-14-,22-13-,23-14-
InChIKeyHKSVKSUWBIEORE-BBFAQAKDSA-N
XLogP4.53
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.53
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-prop-2-enylporphyrin?
The IUPAC name of 2-prop-2-enylporphyrin (CID 68670588) is 2-prop-2-enylporphyrin.
What is the SMILES notation for 2-prop-2-enylporphyrin?
The canonical SMILES for 2-prop-2-enylporphyrin is C=CCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.
What is the InChIKey of 2-prop-2-enylporphyrin?
The InChIKey is HKSVKSUWBIEORE-BBFAQAKDSA-N. The full InChI is InChI=1S/C23H16N4/c1-2-3-15-10-22-13-20-7-6-18(25-20)11-16-4-5-17(24-16)12-19-8-9-21(26-19)14-23(15)27-22/h2,4-14H,1,3H2/b16-11-,17-12-,18-11-,19-12-,20-13-,21-14-,22-13-,23-14-.
What are the key properties of 2-prop-2-enylporphyrin?
2-prop-2-enylporphyrin has a molecular weight of 348.41 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylporphyrin is sourced from PubChem (CID 68670588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).