(15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol

C23H16N4O — CID 136825706

IUPAC(15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol
SMILESC#Cc1c2nc(cc3ccc([nH]3)c(CO)c3ccc(cc4nc1C=C4)[nH]3)C=C2
InChIInChI=1S/C23H16N4O/c1-2-18-20-7-3-14(24-20)11-16-5-9-22(26-16)19(13-28)23-10-6-17(27-23)12-15-4-8-21(18)25-15/h1,3-12,26-28H,13H2/b14-11-,15-12-,16-11-,17-12-,20-18-,21-18-,22-19-,23-19-
InChIKeyGBYZXFQRBATDEV-IREMWXBBSA-N
MW364.41 g/mol
LogP4.13
Rot. Bonds1

About (15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol

(15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol (PubChem CID 136825706) has the molecular formula C23H16N4O and a molecular weight of 364.41 g/mol. Its IUPAC name is (15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol.

Molecular Properties

Compound Name(15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol
PubChem CID136825706
Molecular FormulaC23H16N4O
Molecular Weight364.41 g/mol
Exact Mass364.13
IUPAC Name(15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol
SMILESC#Cc1c2nc(cc3ccc([nH]3)c(CO)c3ccc(cc4nc1C=C4)[nH]3)C=C2
InChIInChI=1S/C23H16N4O/c1-2-18-20-7-3-14(24-20)11-16-5-9-22(26-16)19(13-28)23-10-6-17(27-23)12-15-4-8-21(18)25-15/h1,3-12,26-28H,13H2/b14-11-,15-12-,16-11-,17-12-,20-18-,21-18-,22-19-,23-19-
InChIKeyGBYZXFQRBATDEV-IREMWXBBSA-N
XLogP4.13
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol?
The IUPAC name of (15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol (CID 136825706) is (15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol.
What is the SMILES notation for (15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol?
The canonical SMILES for (15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol is C#Cc1c2nc(cc3ccc([nH]3)c(CO)c3ccc(cc4nc1C=C4)[nH]3)C=C2.
What is the InChIKey of (15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol?
The InChIKey is GBYZXFQRBATDEV-IREMWXBBSA-N. The full InChI is InChI=1S/C23H16N4O/c1-2-18-20-7-3-14(24-20)11-16-5-9-22(26-16)19(13-28)23-10-6-17(27-23)12-15-4-8-21(18)25-15/h1,3-12,26-28H,13H2/b14-11-,15-12-,16-11-,17-12-,20-18-,21-18-,22-19-,23-19-.
What are the key properties of (15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol?
(15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol has a molecular weight of 364.41 g/mol, XLogP of 4.13, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol is sourced from PubChem (CID 136825706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).