2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene

C27H22 — CID 50942066

IUPAC2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene
SMILESCC1=C(c2ccccc2)C(c2ccccc2)C(C)=C1C#Cc1ccccc1
InChIInChI=1S/C27H22/c1-20-25(19-18-22-12-6-3-7-13-22)21(2)27(24-16-10-5-11-17-24)26(20)23-14-8-4-9-15-23/h3-17,26H,1-2H3
InChIKeyOYXFYUDLNNVCPB-UHFFFAOYSA-N
MW346.47 g/mol
LogP6.63
Rot. Bonds2

About 2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene

2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene (PubChem CID 50942066) has the molecular formula C27H22 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene.

Molecular Properties

Compound Name2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene
PubChem CID50942066
Molecular FormulaC27H22
Molecular Weight346.47 g/mol
Exact Mass346.17
IUPAC Name2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene
SMILESCC1=C(c2ccccc2)C(c2ccccc2)C(C)=C1C#Cc1ccccc1
InChIInChI=1S/C27H22/c1-20-25(19-18-22-12-6-3-7-13-22)21(2)27(24-16-10-5-11-17-24)26(20)23-14-8-4-9-15-23/h3-17,26H,1-2H3
InChIKeyOYXFYUDLNNVCPB-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene?
The IUPAC name of 2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene (CID 50942066) is 2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene.
What is the SMILES notation for 2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene?
The canonical SMILES for 2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene is CC1=C(c2ccccc2)C(c2ccccc2)C(C)=C1C#Cc1ccccc1.
What is the InChIKey of 2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene?
The InChIKey is OYXFYUDLNNVCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22/c1-20-25(19-18-22-12-6-3-7-13-22)21(2)27(24-16-10-5-11-17-24)26(20)23-14-8-4-9-15-23/h3-17,26H,1-2H3.
What are the key properties of 2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene?
2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene has a molecular weight of 346.47 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-3,4-diphenylcyclopenta-1,4-dien-1-yl)ethynylbenzene is sourced from PubChem (CID 50942066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).