1-(2-phenylethynyl)pyrene;propane-1,2,3-triol

C27H22O3 — CID 87669924

IUPAC1-(2-phenylethynyl)pyrene;propane-1,2,3-triol
SMILESC(#Cc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1.OCC(O)CO
InChIInChI=1S/C24H14.C3H8O3/c1-2-5-17(6-3-1)9-10-18-11-12-21-14-13-19-7-4-8-20-15-16-22(18)24(21)23(19)20;4-1-3(6)2-5/h1-8,11-16H;3-6H,1-2H2
InChIKeyDZSXWWJNRDCOTK-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.32
Rot. Bonds2

About 1-(2-phenylethynyl)pyrene;propane-1,2,3-triol

1-(2-phenylethynyl)pyrene;propane-1,2,3-triol (PubChem CID 87669924) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-(2-phenylethynyl)pyrene;propane-1,2,3-triol.

Molecular Properties

Compound Name1-(2-phenylethynyl)pyrene;propane-1,2,3-triol
PubChem CID87669924
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Name1-(2-phenylethynyl)pyrene;propane-1,2,3-triol
SMILESC(#Cc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1.OCC(O)CO
InChIInChI=1S/C24H14.C3H8O3/c1-2-5-17(6-3-1)9-10-18-11-12-21-14-13-19-7-4-8-20-15-16-22(18)24(21)23(19)20;4-1-3(6)2-5/h1-8,11-16H;3-6H,1-2H2
InChIKeyDZSXWWJNRDCOTK-UHFFFAOYSA-N
XLogP4.32
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethynyl)pyrene;propane-1,2,3-triol?
The IUPAC name of 1-(2-phenylethynyl)pyrene;propane-1,2,3-triol (CID 87669924) is 1-(2-phenylethynyl)pyrene;propane-1,2,3-triol.
What is the SMILES notation for 1-(2-phenylethynyl)pyrene;propane-1,2,3-triol?
The canonical SMILES for 1-(2-phenylethynyl)pyrene;propane-1,2,3-triol is C(#Cc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1.OCC(O)CO.
What is the InChIKey of 1-(2-phenylethynyl)pyrene;propane-1,2,3-triol?
The InChIKey is DZSXWWJNRDCOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14.C3H8O3/c1-2-5-17(6-3-1)9-10-18-11-12-21-14-13-19-7-4-8-20-15-16-22(18)24(21)23(19)20;4-1-3(6)2-5/h1-8,11-16H;3-6H,1-2H2.
What are the key properties of 1-(2-phenylethynyl)pyrene;propane-1,2,3-triol?
1-(2-phenylethynyl)pyrene;propane-1,2,3-triol has a molecular weight of 394.47 g/mol, XLogP of 4.32, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethynyl)pyrene;propane-1,2,3-triol is sourced from PubChem (CID 87669924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).