1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene

C26H18 — CID 150339707

IUPAC1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene
SMILESC#Cc1cc(-c2ccccc2)cc(-c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C26H18/c1-2-20-16-25(22-12-7-4-8-13-22)19-26(17-20)24-15-9-14-23(18-24)21-10-5-3-6-11-21/h1,3-19H
InChIKeyGRLFELWFERQOGQ-UHFFFAOYSA-N
MW330.43 g/mol
LogP6.67
Rot. Bonds3

About 1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene

1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene (PubChem CID 150339707) has the molecular formula C26H18 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene.

Molecular Properties

Compound Name1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene
PubChem CID150339707
Molecular FormulaC26H18
Molecular Weight330.43 g/mol
Exact Mass330.14
IUPAC Name1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene
SMILESC#Cc1cc(-c2ccccc2)cc(-c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C26H18/c1-2-20-16-25(22-12-7-4-8-13-22)19-26(17-20)24-15-9-14-23(18-24)21-10-5-3-6-11-21/h1,3-19H
InChIKeyGRLFELWFERQOGQ-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-ethynyl-3,5-bis(2-phenylphenyl)benzene
CID 156748515
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
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
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236
3-(3-carboxyphenyl)-5-ethynylbenzoic acid
CID 139969699
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
1,3,5-triphenylbenzene
CID 158331433
bis(1,3-diphenylbenzene);ethane
CID 144938975

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene?
The IUPAC name of 1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene (CID 150339707) is 1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene.
What is the SMILES notation for 1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene?
The canonical SMILES for 1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene is C#Cc1cc(-c2ccccc2)cc(-c2cccc(-c3ccccc3)c2)c1.
What is the InChIKey of 1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene?
The InChIKey is GRLFELWFERQOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18/c1-2-20-16-25(22-12-7-4-8-13-22)19-26(17-20)24-15-9-14-23(18-24)21-10-5-3-6-11-21/h1,3-19H.
What are the key properties of 1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene?
1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene 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 1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene is sourced from PubChem (CID 150339707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).