1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene

C42H26 — CID 134956691

IUPAC1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
SMILESC(#Cc1ccccc1-c1ccccc1C#Cc1ccccc1-c1ccccc1C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C42H26/c1-3-15-33(16-4-1)27-29-35-19-7-11-23-39(35)41-25-13-9-21-37(41)31-32-38-22-10-14-26-42(38)40-24-12-8-20-36(40)30-28-34-17-5-2-6-18-34/h1-26H
InChIKeyWHUCJMYYIQSLFN-UHFFFAOYSA-N
MW530.67 g/mol
LogP9.22
Rot. Bonds2

About 1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene

1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene (PubChem CID 134956691) has the molecular formula C42H26 and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
PubChem CID134956691
Molecular FormulaC42H26
Molecular Weight530.67 g/mol
Exact Mass530.20
IUPAC Name1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
SMILESC(#Cc1ccccc1-c1ccccc1C#Cc1ccccc1-c1ccccc1C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C42H26/c1-3-15-33(16-4-1)27-29-35-19-7-11-23-39(35)41-25-13-9-21-37(41)31-32-38-22-10-14-26-42(38)40-24-12-8-20-36(40)30-28-34-17-5-2-6-18-34/h1-26H
InChIKeyWHUCJMYYIQSLFN-UHFFFAOYSA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 59.22
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

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CID 150731469
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CID 134956115
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
1-(2-phenylethynyl)-2-phenylselanylbenzene
CID 102230888
1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
CID 141055556
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CID 167529964

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene?
The IUPAC name of 1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene (CID 134956691) is 1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene.
What is the SMILES notation for 1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene?
The canonical SMILES for 1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene is C(#Cc1ccccc1-c1ccccc1C#Cc1ccccc1-c1ccccc1C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene?
The InChIKey is WHUCJMYYIQSLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26/c1-3-15-33(16-4-1)27-29-35-19-7-11-23-39(35)41-25-13-9-21-37(41)31-32-38-22-10-14-26-42(38)40-24-12-8-20-36(40)30-28-34-17-5-2-6-18-34/h1-26H.
What are the key properties of 1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene?
1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene has a molecular weight of 530.67 g/mol, XLogP of 9.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene is sourced from PubChem (CID 134956691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).