2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde

C23H14O2 — CID 101156959

IUPAC2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)cccc1C#Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H14O2/c24-15-22-16(8-5-11-23(22)25)12-13-21-19-9-3-1-6-17(19)14-18-7-2-4-10-20(18)21/h1-11,14-15,25H
InChIKeyKGOMBFLWVNQWLG-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.91
Rot. Bonds1

About 2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde

2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde (PubChem CID 101156959) has the molecular formula C23H14O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde
PubChem CID101156959
Molecular FormulaC23H14O2
Molecular Weight322.36 g/mol
Exact Mass322.10
IUPAC Name2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)cccc1C#Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H14O2/c24-15-22-16(8-5-11-23(22)25)12-13-21-19-9-3-1-6-17(19)14-18-7-2-4-10-20(18)21/h1-11,14-15,25H
InChIKeyKGOMBFLWVNQWLG-UHFFFAOYSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene
CID 132574578
5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 86099718
3-hydroxy-2-methylnaphthalene-1-carbaldehyde
CID 22259589
[2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold
CID 161314220
4-hydroxynaphthalene-2-carbaldehyde
CID 22498210
3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol
CID 67420821
2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene
CID 90180445
2,6-dihydroxybenzaldehyde;formaldehyde
CID 158378810
2-hydroxy-3-(hydroxymethyl)naphthalene-1-carbaldehyde
CID 10584242
benzene;9-ethynylanthracene
CID 161110556
9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene
CID 131997735
(4-formyl-3-hydroxynaphthalen-2-yl) hydrogen carbonate
CID 88726898

Frequently Asked Questions

What is the IUPAC name of 2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde?
The IUPAC name of 2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde (CID 101156959) is 2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde.
What is the SMILES notation for 2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde?
The canonical SMILES for 2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde is O=Cc1c(O)cccc1C#Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde?
The InChIKey is KGOMBFLWVNQWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O2/c24-15-22-16(8-5-11-23(22)25)12-13-21-19-9-3-1-6-17(19)14-18-7-2-4-10-20(18)21/h1-11,14-15,25H.
What are the key properties of 2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde?
2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde has a molecular weight of 322.36 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde is sourced from PubChem (CID 101156959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).