1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene

C28H22 — CID 145120147

IUPAC1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene
SMILESC#Cc1ccc(-c2cccc(C(Cc3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C28H22/c1-2-22-16-18-24(19-17-22)26-14-9-15-27(21-26)28(25-12-7-4-8-13-25)20-23-10-5-3-6-11-23/h1,3-19,21,28H,20H2
InChIKeyKUQYZNUIHOVVKT-UHFFFAOYSA-N
MW358.48 g/mol
LogP6.71
Rot. Bonds5

About 1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene

1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene (PubChem CID 145120147) has the molecular formula C28H22 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene.

Molecular Properties

Compound Name1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene
PubChem CID145120147
Molecular FormulaC28H22
Molecular Weight358.48 g/mol
Exact Mass358.17
IUPAC Name1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene
SMILESC#Cc1ccc(-c2cccc(C(Cc3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C28H22/c1-2-22-16-18-24(19-17-22)26-14-9-15-27(21-26)28(25-12-7-4-8-13-25)20-23-10-5-3-6-11-23/h1,3-19,21,28H,20H2
InChIKeyKUQYZNUIHOVVKT-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 56.71
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

4-(1,2-diphenylethyl)benzonitrile
CID 10039481
1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene
CID 150339707
1-ethynyl-4-(4-ethynylphenyl)benzene
CID 139087486
4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline
CID 143893805
1-(2-deuterioethynyl)-4-phenylbenzene
CID 134873910
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-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine
CID 123954452
2-[4-[2-(9,9-dimethylfluoren-2-yl)-2-(3-phenylphenyl)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174008153
1,4-bis(3-benzylphenyl)benzene
CID 175442136
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
(1,2-13C2)ethynylbenzene
CID 71309164
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene?
The IUPAC name of 1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene (CID 145120147) is 1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene.
What is the SMILES notation for 1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene?
The canonical SMILES for 1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene is C#Cc1ccc(-c2cccc(C(Cc3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene?
The InChIKey is KUQYZNUIHOVVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22/c1-2-22-16-18-24(19-17-22)26-14-9-15-27(21-26)28(25-12-7-4-8-13-25)20-23-10-5-3-6-11-23/h1,3-19,21,28H,20H2.
What are the key properties of 1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene?
1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene has a molecular weight of 358.48 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-diphenylethyl)-3-(4-ethynylphenyl)benzene is sourced from PubChem (CID 145120147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).