2-phenylethynylbenzene;dihydrochloride

C14H12Cl2 — CID 174927104

IUPAC2-phenylethynylbenzene;dihydrochloride
SMILESC(#Cc1ccccc1)c1ccccc1.Cl.Cl
InChIInChI=1S/C14H10.2ClH/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;;/h1-10H;2*1H
InChIKeyXZQUNIYFJYJEJZ-UHFFFAOYSA-N
MW251.16 g/mol
LogP3.93
Rot. Bonds

About 2-phenylethynylbenzene;dihydrochloride

2-phenylethynylbenzene;dihydrochloride (PubChem CID 174927104) has the molecular formula C14H12Cl2 and a molecular weight of 251.16 g/mol. Its IUPAC name is 2-phenylethynylbenzene;dihydrochloride.

Molecular Properties

Compound Name2-phenylethynylbenzene;dihydrochloride
PubChem CID174927104
Molecular FormulaC14H12Cl2
Molecular Weight251.16 g/mol
Exact Mass250.03
IUPAC Name2-phenylethynylbenzene;dihydrochloride
SMILESC(#Cc1ccccc1)c1ccccc1.Cl.Cl
InChIInChI=1S/C14H10.2ClH/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;;/h1-10H;2*1H
InChIKeyXZQUNIYFJYJEJZ-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2-phenylethynylbenzene;hydrofluoride
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methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;sulfur dioxide
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CID 161111354
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
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CID 134981110
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CID 102289282
2-(2-phenylethynyl)azulene
CID 139039957
1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
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2-methylbut-2-ene;2-phenylethynylbenzene
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1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene
CID 139058258

Frequently Asked Questions

What is the IUPAC name of 2-phenylethynylbenzene;dihydrochloride?
The IUPAC name of 2-phenylethynylbenzene;dihydrochloride (CID 174927104) is 2-phenylethynylbenzene;dihydrochloride.
What is the SMILES notation for 2-phenylethynylbenzene;dihydrochloride?
The canonical SMILES for 2-phenylethynylbenzene;dihydrochloride is C(#Cc1ccccc1)c1ccccc1.Cl.Cl.
What is the InChIKey of 2-phenylethynylbenzene;dihydrochloride?
The InChIKey is XZQUNIYFJYJEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.2ClH/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;;/h1-10H;2*1H.
What are the key properties of 2-phenylethynylbenzene;dihydrochloride?
2-phenylethynylbenzene;dihydrochloride has a molecular weight of 251.16 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethynylbenzene;dihydrochloride is sourced from PubChem (CID 174927104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).