1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane

C23H18 — CID 14662042

IUPAC1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane
SMILESC(#CC12C3CCCC1C32C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H18/c1-3-8-18(9-4-1)14-16-22-20-12-7-13-21(22)23(20,22)17-15-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-13H2
InChIKeyHQKXMPVHLKGHSY-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.51
Rot. Bonds

About 1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane

1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane (PubChem CID 14662042) has the molecular formula C23H18 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane.

Molecular Properties

Compound Name1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane
PubChem CID14662042
Molecular FormulaC23H18
Molecular Weight294.40 g/mol
Exact Mass294.14
IUPAC Name1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane
SMILESC(#CC12C3CCCC1C32C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H18/c1-3-8-18(9-4-1)14-16-22-20-12-7-13-21(22)23(20,22)17-15-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-13H2
InChIKeyHQKXMPVHLKGHSY-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane 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

trans-(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentan-1-ol
CID 101375058
2-(1-chlorocyclopropyl)ethynylbenzene
CID 15744343
1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane
CID 24806214
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylcyclooctane
CID 71426639
oxophosphanium;2-phenylethynylbenzene
CID 161111354
2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol
CID 101451441
N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine
CID 51370402
(1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 102212474
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
(1R,7S,8S)-1-(2-phenylethynyl)bicyclo[5.1.0]octane-8-carbaldehyde
CID 101359434

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane?
The IUPAC name of 1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane (CID 14662042) is 1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane.
What is the SMILES notation for 1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane?
The canonical SMILES for 1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane is C(#CC12C3CCCC1C32C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane?
The InChIKey is HQKXMPVHLKGHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18/c1-3-8-18(9-4-1)14-16-22-20-12-7-13-21(22)23(20,22)17-15-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-13H2.
What are the key properties of 1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane?
1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane has a molecular weight of 294.40 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane is sourced from PubChem (CID 14662042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).