2-decan-2-ylporphyrin

C30H32N4 — CID 68760089

IUPAC2-decan-2-ylporphyrin
SMILESCCCCCCCCC(C)C1=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/C30H32N4/c1-3-4-5-6-7-8-9-21(2)29-19-28-18-26-13-12-24(32-26)16-22-10-11-23(31-22)17-25-14-15-27(33-25)20-30(29)34-28/h10-21H,3-9H2,1-2H3/b22-16-,23-17-,24-16-,25-17-,26-18-,27-20-,28-18-,30-20-
InChIKeyGRRQVCLUEYPTPO-RKFGATASSA-N
MW448.61 g/mol
LogP7.34
Rot. Bonds8

About 2-decan-2-ylporphyrin

2-decan-2-ylporphyrin (PubChem CID 68760089) has the molecular formula C30H32N4 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-decan-2-ylporphyrin.

Molecular Properties

Compound Name2-decan-2-ylporphyrin
PubChem CID68760089
Molecular FormulaC30H32N4
Molecular Weight448.61 g/mol
Exact Mass448.26
IUPAC Name2-decan-2-ylporphyrin
SMILESCCCCCCCCC(C)C1=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/C30H32N4/c1-3-4-5-6-7-8-9-21(2)29-19-28-18-26-13-12-24(32-26)16-22-10-11-23(31-22)17-25-14-15-27(33-25)20-30(29)34-28/h10-21H,3-9H2,1-2H3/b22-16-,23-17-,24-16-,25-17-,26-18-,27-20-,28-18-,30-20-
InChIKeyGRRQVCLUEYPTPO-RKFGATASSA-N
XLogP7.34
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 ≤ 57.34
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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Related Compounds

2-(4-octyltetradecyl)porphyrin
CID 175193746
4-docosan-2-ylaniline
CID 22757336
2-dodecan-2-yl-1-propan-2-ylimidazole
CID 69408274
5-heptan-2-ylpyrimidine-2,4-diamine
CID 175944646
3-nonan-2-yl-1,2-oxazol-4-amine
CID 175901419
5-chloro-2-octan-2-ylpyridine
CID 130320586
5-octadecan-2-yl-1H-1,2,4-triazole
CID 157179819
dodecan-2-yl(trimethyl)silane
CID 11425039
1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931
2-decan-2-yl-1-nonadecan-2-ylimidazole
CID 69408162
1-nonadecan-2-yl-2-tridecan-2-ylimidazole
CID 69408935
1-octan-2-yl-2-tridecan-2-ylimidazole
CID 69409116

Frequently Asked Questions

What is the IUPAC name of 2-decan-2-ylporphyrin?
The IUPAC name of 2-decan-2-ylporphyrin (CID 68760089) is 2-decan-2-ylporphyrin.
What is the SMILES notation for 2-decan-2-ylporphyrin?
The canonical SMILES for 2-decan-2-ylporphyrin is CCCCCCCCC(C)C1=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-decan-2-ylporphyrin?
The InChIKey is GRRQVCLUEYPTPO-RKFGATASSA-N. The full InChI is InChI=1S/C30H32N4/c1-3-4-5-6-7-8-9-21(2)29-19-28-18-26-13-12-24(32-26)16-22-10-11-23(31-22)17-25-14-15-27(33-25)20-30(29)34-28/h10-21H,3-9H2,1-2H3/b22-16-,23-17-,24-16-,25-17-,26-18-,27-20-,28-18-,30-20-.
What are the key properties of 2-decan-2-ylporphyrin?
2-decan-2-ylporphyrin has a molecular weight of 448.61 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decan-2-ylporphyrin is sourced from PubChem (CID 68760089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).