1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene

C27H20 — CID 102164234

IUPAC1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene
SMILESC(#CC(c1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C27H20/c1-4-10-22(11-5-1)16-21-27(25-14-8-3-9-15-25)26-19-17-24(18-20-26)23-12-6-2-7-13-23/h1-15,17-20,27H
InChIKeyHYAOVXXXUMBGFN-UHFFFAOYSA-N
MW344.46 g/mol
LogP6.54
Rot. Bonds3

About 1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene

1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene (PubChem CID 102164234) has the molecular formula C27H20 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene.

Molecular Properties

Compound Name1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene
PubChem CID102164234
Molecular FormulaC27H20
Molecular Weight344.46 g/mol
Exact Mass344.16
IUPAC Name1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene
SMILESC(#CC(c1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C27H20/c1-4-10-22(11-5-1)16-21-27(25-14-8-3-9-15-25)26-19-17-24(18-20-26)23-12-6-2-7-13-23/h1-15,17-20,27H
InChIKeyHYAOVXXXUMBGFN-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 56.54
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

9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole
CID 102430010
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene
CID 53349239
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
1-phenyl-4-[(3S)-7,7,7-trifluoro-1-phenylhept-1-yn-3-yl]benzene
CID 154720792
1-phenylhex-5-en-1-yn-3-ylbenzene
CID 11183874
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
1-(1,5-diphenylpenta-1,4-diyn-3-yl)-4-fluorobenzene
CID 71492058
N-[(1R)-1,3-diphenylprop-2-ynyl]hydroxylamine
CID 134926721
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene?
The IUPAC name of 1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene (CID 102164234) is 1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene.
What is the SMILES notation for 1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene?
The canonical SMILES for 1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene is C(#CC(c1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene?
The InChIKey is HYAOVXXXUMBGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20/c1-4-10-22(11-5-1)16-21-27(25-14-8-3-9-15-25)26-19-17-24(18-20-26)23-12-6-2-7-13-23/h1-15,17-20,27H.
What are the key properties of 1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene?
1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene has a molecular weight of 344.46 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene is sourced from PubChem (CID 102164234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).