azane;2-pentylporphyrin

C25H25N5 — CID 175279490

IUPACazane;2-pentylporphyrin
SMILESCCCCCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.N
InChIInChI=1S/C25H22N4.H3N/c1-2-3-4-5-17-12-24-15-22-9-8-20(27-22)13-18-6-7-19(26-18)14-21-10-11-23(28-21)16-25(17)29-24;/h6-16H,2-5H2,1H3;1H3/b18-13-,19-14-,20-13-,21-14-,22-15-,23-16-,24-15-,25-16-;
InChIKeyAGHUBLMFIWYXRY-PTCLDXEGSA-N
MW395.51 g/mol
LogP5.69
Rot. Bonds4

About azane;2-pentylporphyrin

azane;2-pentylporphyrin (PubChem CID 175279490) has the molecular formula C25H25N5 and a molecular weight of 395.51 g/mol. Its IUPAC name is azane;2-pentylporphyrin.

Molecular Properties

Compound Nameazane;2-pentylporphyrin
PubChem CID175279490
Molecular FormulaC25H25N5
Molecular Weight395.51 g/mol
Exact Mass395.21
IUPAC Nameazane;2-pentylporphyrin
SMILESCCCCCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.N
InChIInChI=1S/C25H22N4.H3N/c1-2-3-4-5-17-12-24-15-22-9-8-20(27-22)13-18-6-7-19(26-18)14-21-10-11-23(28-21)16-25(17)29-24;/h6-16H,2-5H2,1H3;1H3/b18-13-,19-14-,20-13-,21-14-,22-15-,23-16-,24-15-,25-16-;
InChIKeyAGHUBLMFIWYXRY-PTCLDXEGSA-N
XLogP5.69
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octyltetradecyl)porphyrin
CID 175193746
benzenesulfonic acid;2-pentylporphyrin;zinc
CID 88765148
2-(2-dodecylphenyl)porphyrin
CID 174759488
5-undecylporphyrin;dihydrochloride
CID 174659069
2-(2-octoxyphenyl)porphyrin
CID 174864440
porphyrin;zinc
CID 66593577
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2-(3-methylthiophen-2-yl)porphyrin
CID 174576579
2-(4-chlorophenyl)porphyrin;hydrochloride
CID 175301142
2-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
(5-hexyl-1,2,4-triazol-3-ylidene)azanium
CID 57091697

Frequently Asked Questions

What is the IUPAC name of azane;2-pentylporphyrin?
The IUPAC name of azane;2-pentylporphyrin (CID 175279490) is azane;2-pentylporphyrin.
What is the SMILES notation for azane;2-pentylporphyrin?
The canonical SMILES for azane;2-pentylporphyrin is CCCCCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.N.
What is the InChIKey of azane;2-pentylporphyrin?
The InChIKey is AGHUBLMFIWYXRY-PTCLDXEGSA-N. The full InChI is InChI=1S/C25H22N4.H3N/c1-2-3-4-5-17-12-24-15-22-9-8-20(27-22)13-18-6-7-19(26-18)14-21-10-11-23(28-21)16-25(17)29-24;/h6-16H,2-5H2,1H3;1H3/b18-13-,19-14-,20-13-,21-14-,22-15-,23-16-,24-15-,25-16-;.
What are the key properties of azane;2-pentylporphyrin?
azane;2-pentylporphyrin has a molecular weight of 395.51 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-pentylporphyrin is sourced from PubChem (CID 175279490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).