3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol

C44H26O2 — CID 172503547

IUPAC3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol
SMILESOC(C#Cc1cccc(C#CC(O)c2cc3ccc4cccc5ccc(c2)c3c45)c1)c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C44H26O2/c45-39(37-23-33-16-12-29-6-2-7-30-13-17-34(24-37)43(33)41(29)30)20-10-27-4-1-5-28(22-27)11-21-40(46)38-25-35-18-14-31-8-3-9-32-15-19-36(26-38)44(35)42(31)32/h1-9,12-19,22-26,39-40,45-46H
InChIKeyDHLABJNKSLSPFC-UHFFFAOYSA-N
MW586.69 g/mol
LogP9.65
Rot. Bonds2

About 3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol

3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol (PubChem CID 172503547) has the molecular formula C44H26O2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol
PubChem CID172503547
Molecular FormulaC44H26O2
Molecular Weight586.69 g/mol
Exact Mass586.19
IUPAC Name3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol
SMILESOC(C#Cc1cccc(C#CC(O)c2cc3ccc4cccc5ccc(c2)c3c45)c1)c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C44H26O2/c45-39(37-23-33-16-12-29-6-2-7-30-13-17-34(24-37)43(33)41(29)30)20-10-27-4-1-5-28(22-27)11-21-40(46)38-25-35-18-14-31-8-3-9-32-15-19-36(26-38)44(35)42(31)32/h1-9,12-19,22-26,39-40,45-46H
InChIKeyDHLABJNKSLSPFC-UHFFFAOYSA-N
XLogP9.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol?
The IUPAC name of 3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol (CID 172503547) is 3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol.
What is the SMILES notation for 3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol?
The canonical SMILES for 3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol is OC(C#Cc1cccc(C#CC(O)c2cc3ccc4cccc5ccc(c2)c3c45)c1)c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol?
The InChIKey is DHLABJNKSLSPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O2/c45-39(37-23-33-16-12-29-6-2-7-30-13-17-34(24-37)43(33)41(29)30)20-10-27-4-1-5-28(22-27)11-21-40(46)38-25-35-18-14-31-8-3-9-32-15-19-36(26-38)44(35)42(31)32/h1-9,12-19,22-26,39-40,45-46H.
What are the key properties of 3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol?
3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol has a molecular weight of 586.69 g/mol, XLogP of 9.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxy-3-pyren-2-ylprop-1-ynyl)phenyl]-1-pyren-2-ylprop-2-yn-1-ol is sourced from PubChem (CID 172503547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).