2-(21,22-dihydroporphyrin-2-ylmethyl)phenol

C27H20N4O — CID 174575023

IUPAC2-(21,22-dihydroporphyrin-2-ylmethyl)phenol
SMILESOc1ccccc1Cc1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3
InChIInChI=1S/C27H20N4O/c32-27-4-2-1-3-17(27)11-18-12-25-15-23-8-7-21(29-23)13-19-5-6-20(28-19)14-22-9-10-24(30-22)16-26(18)31-25/h1-10,12-16,29,31-32H,11H2/b19-13-,20-14-,21-13-,22-14-,23-15-,24-16-,25-15-,26-16-
InChIKeyMTELYPJTPZZEPS-VCXGEGJLSA-N
MW416.48 g/mol
LogP5.95
Rot. Bonds2

About 2-(21,22-dihydroporphyrin-2-ylmethyl)phenol

2-(21,22-dihydroporphyrin-2-ylmethyl)phenol (PubChem CID 174575023) has the molecular formula C27H20N4O and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-(21,22-dihydroporphyrin-2-ylmethyl)phenol.

Molecular Properties

Compound Name2-(21,22-dihydroporphyrin-2-ylmethyl)phenol
PubChem CID174575023
Molecular FormulaC27H20N4O
Molecular Weight416.48 g/mol
Exact Mass416.16
IUPAC Name2-(21,22-dihydroporphyrin-2-ylmethyl)phenol
SMILESOc1ccccc1Cc1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3
InChIInChI=1S/C27H20N4O/c32-27-4-2-1-3-17(27)11-18-12-25-15-23-8-7-21(29-23)13-19-5-6-20(28-19)14-22-9-10-24(30-22)16-26(18)31-25/h1-10,12-16,29,31-32H,11H2/b19-13-,20-14-,21-13-,22-14-,23-15-,24-16-,25-15-,26-16-
InChIKeyMTELYPJTPZZEPS-VCXGEGJLSA-N
XLogP5.95
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(21,22-dihydroporphyrin-2-ylmethyl)phenol?
The IUPAC name of 2-(21,22-dihydroporphyrin-2-ylmethyl)phenol (CID 174575023) is 2-(21,22-dihydroporphyrin-2-ylmethyl)phenol.
What is the SMILES notation for 2-(21,22-dihydroporphyrin-2-ylmethyl)phenol?
The canonical SMILES for 2-(21,22-dihydroporphyrin-2-ylmethyl)phenol is Oc1ccccc1Cc1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.
What is the InChIKey of 2-(21,22-dihydroporphyrin-2-ylmethyl)phenol?
The InChIKey is MTELYPJTPZZEPS-VCXGEGJLSA-N. The full InChI is InChI=1S/C27H20N4O/c32-27-4-2-1-3-17(27)11-18-12-25-15-23-8-7-21(29-23)13-19-5-6-20(28-19)14-22-9-10-24(30-22)16-26(18)31-25/h1-10,12-16,29,31-32H,11H2/b19-13-,20-14-,21-13-,22-14-,23-15-,24-16-,25-15-,26-16-.
What are the key properties of 2-(21,22-dihydroporphyrin-2-ylmethyl)phenol?
2-(21,22-dihydroporphyrin-2-ylmethyl)phenol has a molecular weight of 416.48 g/mol, XLogP of 5.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(21,22-dihydroporphyrin-2-ylmethyl)phenol is sourced from PubChem (CID 174575023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).