2-(2-phenylethynyl)azulene

C54H36 — CID 139039957

IUPAC2-(2-phenylethynyl)azulene
SMILESC(#Cc1cc2cccccc-2c1)c1ccccc1.C(#Cc1cc2cccccc-2c1)c1ccccc1.C(#Cc1cc2cccccc-2c1)c1ccccc1
InChIInChI=1S/3C18H12/c3*1-3-7-15(8-4-1)11-12-16-13-17-9-5-2-6-10-18(17)14-16/h3*1-10,13-14H
InChIKeyGJRJKHCVCICZBU-UHFFFAOYSA-N
MW684.88 g/mol
LogP12.57
Rot. Bonds

About 2-(2-phenylethynyl)azulene

2-(2-phenylethynyl)azulene (PubChem CID 139039957) has the molecular formula C54H36 and a molecular weight of 684.88 g/mol. Its IUPAC name is 2-(2-phenylethynyl)azulene.

Molecular Properties

Compound Name2-(2-phenylethynyl)azulene
PubChem CID139039957
Molecular FormulaC54H36
Molecular Weight684.88 g/mol
Exact Mass684.28
IUPAC Name2-(2-phenylethynyl)azulene
SMILESC(#Cc1cc2cccccc-2c1)c1ccccc1.C(#Cc1cc2cccccc-2c1)c1ccccc1.C(#Cc1cc2cccccc-2c1)c1ccccc1
InChIInChI=1S/3C18H12/c3*1-3-7-15(8-4-1)11-12-16-13-17-9-5-2-6-10-18(17)14-16/h3*1-10,13-14H
InChIKeyGJRJKHCVCICZBU-UHFFFAOYSA-N
XLogP12.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(2-phenylethynyl)azulene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 59731101
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
4-[2-[3-[3-(2-pyridin-4-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 53343119
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethynyl)azulene?
The IUPAC name of 2-(2-phenylethynyl)azulene (CID 139039957) is 2-(2-phenylethynyl)azulene.
What is the SMILES notation for 2-(2-phenylethynyl)azulene?
The canonical SMILES for 2-(2-phenylethynyl)azulene is C(#Cc1cc2cccccc-2c1)c1ccccc1.C(#Cc1cc2cccccc-2c1)c1ccccc1.C(#Cc1cc2cccccc-2c1)c1ccccc1.
What is the InChIKey of 2-(2-phenylethynyl)azulene?
The InChIKey is GJRJKHCVCICZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H12/c3*1-3-7-15(8-4-1)11-12-16-13-17-9-5-2-6-10-18(17)14-16/h3*1-10,13-14H.
What are the key properties of 2-(2-phenylethynyl)azulene?
2-(2-phenylethynyl)azulene has a molecular weight of 684.88 g/mol, XLogP of 12.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)azulene is sourced from PubChem (CID 139039957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).