2-undecyl-21,22-dihydroporphyrin

C31H36N4 — CID 70152692

IUPAC2-undecyl-21,22-dihydroporphyrin
SMILESCCCCCCCCCCCc1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3
InChIInChI=1S/C31H36N4/c1-2-3-4-5-6-7-8-9-10-11-23-18-30-21-28-15-14-26(33-28)19-24-12-13-25(32-24)20-27-16-17-29(34-27)22-31(23)35-30/h12-22,33,35H,2-11H2,1H3/b24-19-,25-20-,26-19-,27-20-,28-21-,29-22-,30-21-,31-22-
InChIKeyWCJFJCASDVODRR-DHDCLHCCSA-N
MW464.66 g/mol
LogP8.73
Rot. Bonds10

About 2-undecyl-21,22-dihydroporphyrin

2-undecyl-21,22-dihydroporphyrin (PubChem CID 70152692) has the molecular formula C31H36N4 and a molecular weight of 464.66 g/mol. Its IUPAC name is 2-undecyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2-undecyl-21,22-dihydroporphyrin
PubChem CID70152692
Molecular FormulaC31H36N4
Molecular Weight464.66 g/mol
Exact Mass464.29
IUPAC Name2-undecyl-21,22-dihydroporphyrin
SMILESCCCCCCCCCCCc1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3
InChIInChI=1S/C31H36N4/c1-2-3-4-5-6-7-8-9-10-11-23-18-30-21-28-15-14-26(33-28)19-24-12-13-25(32-24)20-27-16-17-29(34-27)22-31(23)35-30/h12-22,33,35H,2-11H2,1H3/b24-19-,25-20-,26-19-,27-20-,28-21-,29-22-,30-21-,31-22-
InChIKeyWCJFJCASDVODRR-DHDCLHCCSA-N
XLogP8.73
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-21,22-dihydroporphyrin;nickel
CID 174658544
2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin
CID 23024643
bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid
CID 174943279
2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin
CID 160943824
cobalt;21,22-dihydroporphyrin;ethanol
CID 174944613
21,22-dihydroporphyrin;1-propylsulfanylpropane
CID 159828087
2-(21,22-dihydroporphyrin-2-ylmethyl)phenol
CID 174575023
21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;tetrahydroiodide
CID 174648296
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320
azane;21,22-dihydroporphyrin;zinc
CID 175189190

Frequently Asked Questions

What is the IUPAC name of 2-undecyl-21,22-dihydroporphyrin?
The IUPAC name of 2-undecyl-21,22-dihydroporphyrin (CID 70152692) is 2-undecyl-21,22-dihydroporphyrin.
What is the SMILES notation for 2-undecyl-21,22-dihydroporphyrin?
The canonical SMILES for 2-undecyl-21,22-dihydroporphyrin is CCCCCCCCCCCc1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.
What is the InChIKey of 2-undecyl-21,22-dihydroporphyrin?
The InChIKey is WCJFJCASDVODRR-DHDCLHCCSA-N. The full InChI is InChI=1S/C31H36N4/c1-2-3-4-5-6-7-8-9-10-11-23-18-30-21-28-15-14-26(33-28)19-24-12-13-25(32-24)20-27-16-17-29(34-27)22-31(23)35-30/h12-22,33,35H,2-11H2,1H3/b24-19-,25-20-,26-19-,27-20-,28-21-,29-22-,30-21-,31-22-.
What are the key properties of 2-undecyl-21,22-dihydroporphyrin?
2-undecyl-21,22-dihydroporphyrin has a molecular weight of 464.66 g/mol, XLogP of 8.73, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecyl-21,22-dihydroporphyrin is sourced from PubChem (CID 70152692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).