1-(4-ethynylphenyl)-9H-xanthene

C21H14O — CID 175076891

IUPAC1-(4-ethynylphenyl)-9H-xanthene
SMILESC#Cc1ccc(-c2cccc3c2Cc2ccccc2O3)cc1
InChIInChI=1S/C21H14O/c1-2-15-10-12-16(13-11-15)18-7-5-9-21-19(18)14-17-6-3-4-8-20(17)22-21/h1,3-13H,14H2
InChIKeyNWKGMWZNUAAADZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP5.03
Rot. Bonds1

About 1-(4-ethynylphenyl)-9H-xanthene

1-(4-ethynylphenyl)-9H-xanthene (PubChem CID 175076891) has the molecular formula C21H14O and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-9H-xanthene.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-9H-xanthene
PubChem CID175076891
Molecular FormulaC21H14O
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name1-(4-ethynylphenyl)-9H-xanthene
SMILESC#Cc1ccc(-c2cccc3c2Cc2ccccc2O3)cc1
InChIInChI=1S/C21H14O/c1-2-15-10-12-16(13-11-15)18-7-5-9-21-19(18)14-17-6-3-4-8-20(17)22-21/h1,3-13H,14H2
InChIKeyNWKGMWZNUAAADZ-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-(9H-xanthen-1-yl)aniline
CID 70613231
1-naphthalen-1-yl-9H-xanthene
CID 90993396
biphenylene;9H-xanthene
CID 69049558
9H-xanthene
CID 7107
9H-xanthen-1-amine;hydrochloride
CID 175135192
1-bromo-9H-xanthene;9H-xanthene
CID 174712211
4-(9H-fluoren-1-yl)benzonitrile
CID 154389455
trimethyl(9H-xanthen-1-yl)silane
CID 175828313
1-ethenoxy-9H-xanthene
CID 150445419
1-chloro-8-triphenylen-2-yl-9H-xanthene
CID 138618657
1,2-dimethyl-9H-xanthene
CID 3016191
sodium;9H-xanthene-1-carboxylic acid;hydroxide
CID 67636026

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)-9H-xanthene?
The IUPAC name of 1-(4-ethynylphenyl)-9H-xanthene (CID 175076891) is 1-(4-ethynylphenyl)-9H-xanthene.
What is the SMILES notation for 1-(4-ethynylphenyl)-9H-xanthene?
The canonical SMILES for 1-(4-ethynylphenyl)-9H-xanthene is C#Cc1ccc(-c2cccc3c2Cc2ccccc2O3)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-9H-xanthene?
The InChIKey is NWKGMWZNUAAADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O/c1-2-15-10-12-16(13-11-15)18-7-5-9-21-19(18)14-17-6-3-4-8-20(17)22-21/h1,3-13H,14H2.
What are the key properties of 1-(4-ethynylphenyl)-9H-xanthene?
1-(4-ethynylphenyl)-9H-xanthene has a molecular weight of 282.34 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenyl)-9H-xanthene is sourced from PubChem (CID 175076891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).