1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane

C33H24 — CID 66557017

IUPAC1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane
SMILESC#CC12CC(C#Cc3cc(C#CC45CC(C#C)(C4)C5)cc(C#CC45CC(C#C)(C4)C5)c3)(C1)C2
InChIInChI=1S/C33H24/c1-4-28-16-31(17-28,18-28)10-7-25-13-26(8-11-32-19-29(5-2,20-32)21-32)15-27(14-25)9-12-33-22-30(6-3,23-33)24-33/h1-3,13-15H,16-24H2
InChIKeyRWQWZCRQQBDMIC-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.15
Rot. Bonds

About 1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane

1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane (PubChem CID 66557017) has the molecular formula C33H24 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane
PubChem CID66557017
Molecular FormulaC33H24
Molecular Weight420.56 g/mol
Exact Mass420.19
IUPAC Name1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane
SMILESC#CC12CC(C#Cc3cc(C#CC45CC(C#C)(C4)C5)cc(C#CC45CC(C#C)(C4)C5)c3)(C1)C2
InChIInChI=1S/C33H24/c1-4-28-16-31(17-28,18-28)10-7-25-13-26(8-11-32-19-29(5-2,20-32)21-32)15-27(14-25)9-12-33-22-30(6-3,23-33)24-33/h1-3,13-15H,16-24H2
InChIKeyRWQWZCRQQBDMIC-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.15
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 1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane?
The IUPAC name of 1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane (CID 66557017) is 1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane.
What is the SMILES notation for 1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane?
The canonical SMILES for 1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane is C#CC12CC(C#Cc3cc(C#CC45CC(C#C)(C4)C5)cc(C#CC45CC(C#C)(C4)C5)c3)(C1)C2.
What is the InChIKey of 1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane?
The InChIKey is RWQWZCRQQBDMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24/c1-4-28-16-31(17-28,18-28)10-7-25-13-26(8-11-32-19-29(5-2,20-32)21-32)15-27(14-25)9-12-33-22-30(6-3,23-33)24-33/h1-3,13-15H,16-24H2.
What are the key properties of 1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane?
1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane has a molecular weight of 420.56 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane is sourced from PubChem (CID 66557017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).