1-ethynyl-4-(4-ethynylphenyl)benzene

C16H9+ — CID 101491544

IUPAC1-ethynyl-4-(4-ethynylphenyl)benzene
SMILES[C+]#Cc1ccc(-c2ccc(C#C)cc2)cc1
InChIInChI=1S/C16H9/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16/h1,5-12H/q+1
InChIKeyBWADSBVVVAGTPP-UHFFFAOYSA-N
MW201.25 g/mol
LogP3.27
Rot. Bonds1

About 1-ethynyl-4-(4-ethynylphenyl)benzene

1-ethynyl-4-(4-ethynylphenyl)benzene (PubChem CID 101491544) has the molecular formula C16H9+ and a molecular weight of 201.25 g/mol. Its IUPAC name is 1-ethynyl-4-(4-ethynylphenyl)benzene.

Molecular Properties

Compound Name1-ethynyl-4-(4-ethynylphenyl)benzene
PubChem CID101491544
Molecular FormulaC16H9+
Molecular Weight201.25 g/mol
Exact Mass201.07
IUPAC Name1-ethynyl-4-(4-ethynylphenyl)benzene
SMILES[C+]#Cc1ccc(-c2ccc(C#C)cc2)cc1
InChIInChI=1S/C16H9/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16/h1,5-12H/q+1
InChIKeyBWADSBVVVAGTPP-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Biphenyl
CID 7095
P-Cymene
CID 7463
p-Terphenyl
CID 7115
4-Methylbiphenyl
CID 12566
Diphenylmethane
CID 7580
Dibenzyl
CID 7647
Diphenylacetylene
CID 10390
Cyclohexylbenzene
CID 13229
trans,trans-1,4-Diphenyl-1,3-butadiene
CID 641683
2-Benzyltoluene
CID 69738
(2.2)Paracyclophane
CID 74210
1,1'-Biphenyl, 2-iodo-
CID 75025

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-(4-ethynylphenyl)benzene?
The IUPAC name of 1-ethynyl-4-(4-ethynylphenyl)benzene (CID 101491544) is 1-ethynyl-4-(4-ethynylphenyl)benzene.
What is the SMILES notation for 1-ethynyl-4-(4-ethynylphenyl)benzene?
The canonical SMILES for 1-ethynyl-4-(4-ethynylphenyl)benzene is [C+]#Cc1ccc(-c2ccc(C#C)cc2)cc1.
What is the InChIKey of 1-ethynyl-4-(4-ethynylphenyl)benzene?
The InChIKey is BWADSBVVVAGTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16/h1,5-12H/q+1.
What are the key properties of 1-ethynyl-4-(4-ethynylphenyl)benzene?
1-ethynyl-4-(4-ethynylphenyl)benzene has a molecular weight of 201.25 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(4-ethynylphenyl)benzene is sourced from PubChem (CID 101491544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).