2-ethynyl-1,3,5-triphenylbenzene

C26H18 — CID 173113507

IUPAC2-ethynyl-1,3,5-triphenylbenzene
SMILESC#Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C26H18/c1-2-24-25(21-14-8-4-9-15-21)18-23(20-12-6-3-7-13-20)19-26(24)22-16-10-5-11-17-22/h1,3-19H
InChIKeyMNLGNWQETZEEMD-UHFFFAOYSA-N
MW330.43 g/mol
LogP6.67
Rot. Bonds3

About 2-ethynyl-1,3,5-triphenylbenzene

2-ethynyl-1,3,5-triphenylbenzene (PubChem CID 173113507) has the molecular formula C26H18 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-ethynyl-1,3,5-triphenylbenzene.

Molecular Properties

Compound Name2-ethynyl-1,3,5-triphenylbenzene
PubChem CID173113507
Molecular FormulaC26H18
Molecular Weight330.43 g/mol
Exact Mass330.14
IUPAC Name2-ethynyl-1,3,5-triphenylbenzene
SMILESC#Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C26H18/c1-2-24-25(21-14-8-4-9-15-21)18-23(20-12-6-3-7-13-20)19-26(24)22-16-10-5-11-17-22/h1,3-19H
InChIKeyMNLGNWQETZEEMD-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 56.67
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

1,4-diethynyl-2,5-diphenylbenzene
CID 11644823
2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid
CID 150211011
1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane
CID 140545276
4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-2,6-diphenylbenzonitrile
CID 176994414
2-ethynyl-1,4-diphenylbenzene
CID 173113752
4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene
CID 175914549
2-ethynyl-1-fluoro-3-methyl-5-phenylbenzene
CID 134377831
2-fluoro-1,3,5-triphenylbenzene
CID 146653815
1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene
CID 150339707
1,3,5-triphenylbenzene
CID 158331433
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
1,2,4-triphenylbenzene;1,3,5-triphenylbenzene
CID 162004033

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1,3,5-triphenylbenzene?
The IUPAC name of 2-ethynyl-1,3,5-triphenylbenzene (CID 173113507) is 2-ethynyl-1,3,5-triphenylbenzene.
What is the SMILES notation for 2-ethynyl-1,3,5-triphenylbenzene?
The canonical SMILES for 2-ethynyl-1,3,5-triphenylbenzene is C#Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2-ethynyl-1,3,5-triphenylbenzene?
The InChIKey is MNLGNWQETZEEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18/c1-2-24-25(21-14-8-4-9-15-21)18-23(20-12-6-3-7-13-20)19-26(24)22-16-10-5-11-17-22/h1,3-19H.
What are the key properties of 2-ethynyl-1,3,5-triphenylbenzene?
2-ethynyl-1,3,5-triphenylbenzene has a molecular weight of 330.43 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,3,5-triphenylbenzene is sourced from PubChem (CID 173113507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).