1-ethynyl-3,5-bis(2-phenylphenyl)benzene

C32H22 — CID 156748515

IUPAC1-ethynyl-3,5-bis(2-phenylphenyl)benzene
SMILESC#Cc1cc(-c2ccccc2-c2ccccc2)cc(-c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C32H22/c1-2-24-21-27(31-19-11-9-17-29(31)25-13-5-3-6-14-25)23-28(22-24)32-20-12-10-18-30(32)26-15-7-4-8-16-26/h1,3-23H
InChIKeyXXEDELCJIFPCQF-UHFFFAOYSA-N
MW406.53 g/mol
LogP8.34
Rot. Bonds4

About 1-ethynyl-3,5-bis(2-phenylphenyl)benzene

1-ethynyl-3,5-bis(2-phenylphenyl)benzene (PubChem CID 156748515) has the molecular formula C32H22 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-ethynyl-3,5-bis(2-phenylphenyl)benzene.

Molecular Properties

Compound Name1-ethynyl-3,5-bis(2-phenylphenyl)benzene
PubChem CID156748515
Molecular FormulaC32H22
Molecular Weight406.53 g/mol
Exact Mass406.17
IUPAC Name1-ethynyl-3,5-bis(2-phenylphenyl)benzene
SMILESC#Cc1cc(-c2ccccc2-c2ccccc2)cc(-c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C32H22/c1-2-24-21-27(31-19-11-9-17-29(31)25-13-5-3-6-14-25)23-28(22-24)32-20-12-10-18-30(32)26-15-7-4-8-16-26/h1,3-23H
InChIKeyXXEDELCJIFPCQF-UHFFFAOYSA-N
XLogP8.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 58.34
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-3-phenyl-5-(3-phenylphenyl)benzene
CID 150339707
5-(2-phenylphenyl)benzene-1,3-dicarbonitrile
CID 126496791
tricyclo[6.6.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene
CID 101119071
1,4-diethynyl-2,5-diphenylbenzene
CID 11644823
3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one
CID 89124995
4-ethynyl-2-phenyl-1-(2-phenylethynyl)benzene
CID 173472168
1-[2-(3,5-diphenylphenyl)phenyl]-3,5-diphenylbenzene;methanamine
CID 174888350
methane;1-phenyl-2-(2-phenylphenyl)benzene
CID 144789864
(1,2-13C2)ethynylbenzene
CID 71309164
2-ethynyl-1,3,5-triphenylbenzene
CID 173113507
1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane
CID 162138602
4-ethynyl-2-methoxy-1-phenylbenzene
CID 12788025

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3,5-bis(2-phenylphenyl)benzene?
The IUPAC name of 1-ethynyl-3,5-bis(2-phenylphenyl)benzene (CID 156748515) is 1-ethynyl-3,5-bis(2-phenylphenyl)benzene.
What is the SMILES notation for 1-ethynyl-3,5-bis(2-phenylphenyl)benzene?
The canonical SMILES for 1-ethynyl-3,5-bis(2-phenylphenyl)benzene is C#Cc1cc(-c2ccccc2-c2ccccc2)cc(-c2ccccc2-c2ccccc2)c1.
What is the InChIKey of 1-ethynyl-3,5-bis(2-phenylphenyl)benzene?
The InChIKey is XXEDELCJIFPCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22/c1-2-24-21-27(31-19-11-9-17-29(31)25-13-5-3-6-14-25)23-28(22-24)32-20-12-10-18-30(32)26-15-7-4-8-16-26/h1,3-23H.
What are the key properties of 1-ethynyl-3,5-bis(2-phenylphenyl)benzene?
1-ethynyl-3,5-bis(2-phenylphenyl)benzene has a molecular weight of 406.53 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3,5-bis(2-phenylphenyl)benzene is sourced from PubChem (CID 156748515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).