1-(2-deuterioethynyl)-4-phenylbenzene

C14H10 — CID 134873910

IUPAC1-(2-deuterioethynyl)-4-phenylbenzene
SMILES[2H]C#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H10/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h1,3-11H/i1D
InChIKeyBPBNKCIVWFCMJY-MICDWDOJSA-N
MW179.24 g/mol
LogP3.33
Rot. Bonds1

About 1-(2-deuterioethynyl)-4-phenylbenzene

1-(2-deuterioethynyl)-4-phenylbenzene (PubChem CID 134873910) has the molecular formula C14H10 and a molecular weight of 179.24 g/mol. Its IUPAC name is 1-(2-deuterioethynyl)-4-phenylbenzene.

Molecular Properties

Compound Name1-(2-deuterioethynyl)-4-phenylbenzene
PubChem CID134873910
Molecular FormulaC14H10
Molecular Weight179.24 g/mol
Exact Mass179.08
IUPAC Name1-(2-deuterioethynyl)-4-phenylbenzene
SMILES[2H]C#Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H10/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h1,3-11H/i1D
InChIKeyBPBNKCIVWFCMJY-MICDWDOJSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 53.33
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

1-ethynyl-4-(4-ethynylphenyl)benzene
CID 139087486
N-[4-[4-(N-[4-[4-(4-ethynylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-(N-[4-[4-(4-ethynylphenyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161124774
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-(4-ethynylphenyl)-N,N-diphenylaniline
CID 88906587
acetylene;1,1'-biphenyl
CID 161077140
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
benzene;tris(1,1'-biphenyl)
CID 162155747
(1,2-13C2)ethynylbenzene
CID 71309164
1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene
CID 145120147
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
benzene;bis(1,1'-biphenyl);methane
CID 158742993

Frequently Asked Questions

What is the IUPAC name of 1-(2-deuterioethynyl)-4-phenylbenzene?
The IUPAC name of 1-(2-deuterioethynyl)-4-phenylbenzene (CID 134873910) is 1-(2-deuterioethynyl)-4-phenylbenzene.
What is the SMILES notation for 1-(2-deuterioethynyl)-4-phenylbenzene?
The canonical SMILES for 1-(2-deuterioethynyl)-4-phenylbenzene is [2H]C#Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(2-deuterioethynyl)-4-phenylbenzene?
The InChIKey is BPBNKCIVWFCMJY-MICDWDOJSA-N. The full InChI is InChI=1S/C14H10/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h1,3-11H/i1D.
What are the key properties of 1-(2-deuterioethynyl)-4-phenylbenzene?
1-(2-deuterioethynyl)-4-phenylbenzene has a molecular weight of 179.24 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-deuterioethynyl)-4-phenylbenzene is sourced from PubChem (CID 134873910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).