2-(2-octoxyphenyl)porphyrin

C34H32N4O — CID 174864440

IUPAC2-(2-octoxyphenyl)porphyrin
SMILESCCCCCCCCOc1ccccc1C1=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/C34H32N4O/c1-2-3-4-5-6-9-18-39-34-11-8-7-10-31(34)32-22-30-21-28-15-14-26(36-28)19-24-12-13-25(35-24)20-27-16-17-29(37-27)23-33(32)38-30/h7-8,10-17,19-23H,2-6,9,18H2,1H3/b24-19-,25-20-,26-19-,27-20-,28-21-,29-23-,30-21-,33-23-
InChIKeyXYLRAVJXBOPRNS-RJNDMFNQSA-N
MW512.66 g/mol
LogP7.85
Rot. Bonds9

About 2-(2-octoxyphenyl)porphyrin

2-(2-octoxyphenyl)porphyrin (PubChem CID 174864440) has the molecular formula C34H32N4O and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-(2-octoxyphenyl)porphyrin.

Molecular Properties

Compound Name2-(2-octoxyphenyl)porphyrin
PubChem CID174864440
Molecular FormulaC34H32N4O
Molecular Weight512.66 g/mol
Exact Mass512.26
IUPAC Name2-(2-octoxyphenyl)porphyrin
SMILESCCCCCCCCOc1ccccc1C1=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/C34H32N4O/c1-2-3-4-5-6-9-18-39-34-11-8-7-10-31(34)32-22-30-21-28-15-14-26(36-28)19-24-12-13-25(35-24)20-27-16-17-29(37-27)23-33(32)38-30/h7-8,10-17,19-23H,2-6,9,18H2,1H3/b24-19-,25-20-,26-19-,27-20-,28-21-,29-23-,30-21-,33-23-
InChIKeyXYLRAVJXBOPRNS-RJNDMFNQSA-N
XLogP7.85
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-octadecoxy-2-phenylbenzene
CID 70983974
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
2-octoxyaniline
CID 14747235
4-methyl-2-(2-octoxyphenyl)pyridine
CID 158540184
10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin
CID 175510455
3-heptoxy-6-(2-octoxyphenyl)pyridazine
CID 19909321
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride
CID 175032217
2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010
2-tridecoxyphenol
CID 67178320
1-methyl-2-pentadecoxybenzene
CID 154641785

Frequently Asked Questions

What is the IUPAC name of 2-(2-octoxyphenyl)porphyrin?
The IUPAC name of 2-(2-octoxyphenyl)porphyrin (CID 174864440) is 2-(2-octoxyphenyl)porphyrin.
What is the SMILES notation for 2-(2-octoxyphenyl)porphyrin?
The canonical SMILES for 2-(2-octoxyphenyl)porphyrin is CCCCCCCCOc1ccccc1C1=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-(2-octoxyphenyl)porphyrin?
The InChIKey is XYLRAVJXBOPRNS-RJNDMFNQSA-N. The full InChI is InChI=1S/C34H32N4O/c1-2-3-4-5-6-9-18-39-34-11-8-7-10-31(34)32-22-30-21-28-15-14-26(36-28)19-24-12-13-25(35-24)20-27-16-17-29(37-27)23-33(32)38-30/h7-8,10-17,19-23H,2-6,9,18H2,1H3/b24-19-,25-20-,26-19-,27-20-,28-21-,29-23-,30-21-,33-23-.
What are the key properties of 2-(2-octoxyphenyl)porphyrin?
2-(2-octoxyphenyl)porphyrin has a molecular weight of 512.66 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octoxyphenyl)porphyrin is sourced from PubChem (CID 174864440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).