5,15-dipentylporphyrin

C30H32N4 — CID 69088510

IUPAC5,15-dipentylporphyrin
SMILESCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C(CCCCC)=C2/C=CC(=N2)/C=C2/C=CC1=N2
InChIInChI=1S/C30H32N4/c1-3-5-7-9-25-27-15-11-21(31-27)19-23-13-17-29(33-23)26(10-8-6-4-2)30-18-14-24(34-30)20-22-12-16-28(25)32-22/h11-20H,3-10H2,1-2H3/b21-19-,22-20-,23-19-,24-20-,27-25-,28-25-,29-26-,30-26-
InChIKeyUJGHOKRRFGXMLZ-SHYRUGGISA-N
MW448.61 g/mol
LogP7.48
Rot. Bonds8

About 5,15-dipentylporphyrin

5,15-dipentylporphyrin (PubChem CID 69088510) has the molecular formula C30H32N4 and a molecular weight of 448.61 g/mol. Its IUPAC name is 5,15-dipentylporphyrin.

Molecular Properties

Compound Name5,15-dipentylporphyrin
PubChem CID69088510
Molecular FormulaC30H32N4
Molecular Weight448.61 g/mol
Exact Mass448.26
IUPAC Name5,15-dipentylporphyrin
SMILESCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C(CCCCC)=C2/C=CC(=N2)/C=C2/C=CC1=N2
InChIInChI=1S/C30H32N4/c1-3-5-7-9-25-27-15-11-21(31-27)19-23-13-17-29(33-23)26(10-8-6-4-2)30-18-14-24(34-30)20-22-12-16-28(25)32-22/h11-20H,3-10H2,1-2H3/b21-19-,22-20-,23-19-,24-20-,27-25-,28-25-,29-26-,30-26-
InChIKeyUJGHOKRRFGXMLZ-SHYRUGGISA-N
XLogP7.48
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,15-dipentylporphyrin?
The IUPAC name of 5,15-dipentylporphyrin (CID 69088510) is 5,15-dipentylporphyrin.
What is the SMILES notation for 5,15-dipentylporphyrin?
The canonical SMILES for 5,15-dipentylporphyrin is CCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C(CCCCC)=C2/C=CC(=N2)/C=C2/C=CC1=N2.
What is the InChIKey of 5,15-dipentylporphyrin?
The InChIKey is UJGHOKRRFGXMLZ-SHYRUGGISA-N. The full InChI is InChI=1S/C30H32N4/c1-3-5-7-9-25-27-15-11-21(31-27)19-23-13-17-29(33-23)26(10-8-6-4-2)30-18-14-24(34-30)20-22-12-16-28(25)32-22/h11-20H,3-10H2,1-2H3/b21-19-,22-20-,23-19-,24-20-,27-25-,28-25-,29-26-,30-26-.
What are the key properties of 5,15-dipentylporphyrin?
5,15-dipentylporphyrin has a molecular weight of 448.61 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-dipentylporphyrin is sourced from PubChem (CID 69088510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).