2-(3-methoxyphenyl)-21,22-dihydroporphyrin

C27H20N4O — CID 22228531

IUPAC2-(3-methoxyphenyl)-21,22-dihydroporphyrin
SMILESCOc1cccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)c1
InChIInChI=1S/C27H20N4O/c1-32-25-4-2-3-17(11-25)26-15-24-14-22-8-7-20(29-22)12-18-5-6-19(28-18)13-21-9-10-23(30-21)16-27(26)31-24/h2-16,29,31H,1H3/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,27-16-
InChIKeyWJRWRYNPSQCMDR-BDDAUUMOSA-N
MW416.48 g/mol
LogP6.33
Rot. Bonds2

About 2-(3-methoxyphenyl)-21,22-dihydroporphyrin

2-(3-methoxyphenyl)-21,22-dihydroporphyrin (PubChem CID 22228531) has the molecular formula C27H20N4O and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-21,22-dihydroporphyrin
PubChem CID22228531
Molecular FormulaC27H20N4O
Molecular Weight416.48 g/mol
Exact Mass416.16
IUPAC Name2-(3-methoxyphenyl)-21,22-dihydroporphyrin
SMILESCOc1cccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)c1
InChIInChI=1S/C27H20N4O/c1-32-25-4-2-3-17(11-25)26-15-24-14-22-8-7-20(29-22)12-18-5-6-19(28-18)13-21-9-10-23(30-21)16-27(26)31-24/h2-16,29,31H,1H3/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,27-16-
InChIKeyWJRWRYNPSQCMDR-BDDAUUMOSA-N
XLogP6.33
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 2-(3-methoxyphenyl)-21,22-dihydroporphyrin (CID 22228531) is 2-(3-methoxyphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 2-(3-methoxyphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 2-(3-methoxyphenyl)-21,22-dihydroporphyrin is COc1cccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-21,22-dihydroporphyrin?
The InChIKey is WJRWRYNPSQCMDR-BDDAUUMOSA-N. The full InChI is InChI=1S/C27H20N4O/c1-32-25-4-2-3-17(11-25)26-15-24-14-22-8-7-20(29-22)12-18-5-6-19(28-18)13-21-9-10-23(30-21)16-27(26)31-24/h2-16,29,31H,1H3/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,27-16-.
What are the key properties of 2-(3-methoxyphenyl)-21,22-dihydroporphyrin?
2-(3-methoxyphenyl)-21,22-dihydroporphyrin has a molecular weight of 416.48 g/mol, XLogP of 6.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 22228531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).