2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene

C31H20 — CID 11825347

IUPAC2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
SMILESC(#Cc1ccccc1C#CC1c2ccccc2C=Cc2ccccc21)c1ccccc1
InChIInChI=1S/C31H20/c1-2-10-24(11-3-1)18-19-25-12-4-5-13-26(25)22-23-31-29-16-8-6-14-27(29)20-21-28-15-7-9-17-30(28)31/h1-17,20-21,31H
InChIKeyCRLGPVFVJMVAMT-UHFFFAOYSA-N
MW392.50 g/mol
LogP6.75
Rot. Bonds

About 2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene

2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene (PubChem CID 11825347) has the molecular formula C31H20 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
PubChem CID11825347
Molecular FormulaC31H20
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
SMILESC(#Cc1ccccc1C#CC1c2ccccc2C=Cc2ccccc21)c1ccccc1
InChIInChI=1S/C31H20/c1-2-10-24(11-3-1)18-19-25-12-4-5-13-26(25)22-23-31-29-16-8-6-14-27(29)20-21-28-15-7-9-17-30(28)31/h1-17,20-21,31H
InChIKeyCRLGPVFVJMVAMT-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
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CID 25058797
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
CID 134956691
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1-[2-(benzenesulfonyl)ethynyl]-2-(2-phenylethynyl)benzene
CID 100965229
2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 10983050
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
CID 141055556

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
The IUPAC name of 2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene (CID 11825347) is 2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene.
What is the SMILES notation for 2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
The canonical SMILES for 2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene is C(#Cc1ccccc1C#CC1c2ccccc2C=Cc2ccccc21)c1ccccc1.
What is the InChIKey of 2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
The InChIKey is CRLGPVFVJMVAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20/c1-2-10-24(11-3-1)18-19-25-12-4-5-13-26(25)22-23-31-29-16-8-6-14-27(29)20-21-28-15-7-9-17-30(28)31/h1-17,20-21,31H.
What are the key properties of 2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene has a molecular weight of 392.50 g/mol, XLogP of 6.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-phenylethynyl)phenyl]ethynyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene is sourced from PubChem (CID 11825347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).