1,2,3,4,5,6,7,8-octakis-phenylcubane

C56H40 — CID 57162748

IUPAC1,2,3,4,5,6,7,8-octakis-phenylcubane
SMILESc1ccc(C23C4(c5ccccc5)C5(c6ccccc6)C2(c2ccccc2)C2(c6ccccc6)C3(c3ccccc3)C4(c3ccccc3)C52c2ccccc2)cc1
InChIInChI=1S/C56H40/c1-9-25-41(26-10-1)49-50(42-27-11-2-12-28-42)53(45-33-17-5-18-34-45)51(49,43-29-13-3-14-30-43)55(47-37-21-7-22-38-47)52(49,44-31-15-4-16-32-44)54(50,46-35-19-6-20-36-46)56(53,55)48-39-23-8-24-40-48/h1-40H
InChIKeyVFLQWQBGKZNLBR-UHFFFAOYSA-N
MW712.94 g/mol
LogP11.56
Rot. Bonds8

About 1,2,3,4,5,6,7,8-octakis-phenylcubane

1,2,3,4,5,6,7,8-octakis-phenylcubane (PubChem CID 57162748) has the molecular formula C56H40 and a molecular weight of 712.94 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octakis-phenylcubane.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octakis-phenylcubane
PubChem CID57162748
Molecular FormulaC56H40
Molecular Weight712.94 g/mol
Exact Mass712.31
IUPAC Name1,2,3,4,5,6,7,8-octakis-phenylcubane
SMILESc1ccc(C23C4(c5ccccc5)C5(c6ccccc6)C2(c2ccccc2)C2(c6ccccc6)C3(c3ccccc3)C4(c3ccccc3)C52c2ccccc2)cc1
InChIInChI=1S/C56H40/c1-9-25-41(26-10-1)49-50(42-27-11-2-12-28-42)53(45-33-17-5-18-34-45)51(49,43-29-13-3-14-30-43)55(47-37-21-7-22-38-47)52(49,44-31-15-4-16-32-44)54(50,46-35-19-6-20-36-46)56(53,55)48-39-23-8-24-40-48/h1-40H
InChIKeyVFLQWQBGKZNLBR-UHFFFAOYSA-N
XLogP11.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octakis-phenylcubane?
The IUPAC name of 1,2,3,4,5,6,7,8-octakis-phenylcubane (CID 57162748) is 1,2,3,4,5,6,7,8-octakis-phenylcubane.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octakis-phenylcubane?
The canonical SMILES for 1,2,3,4,5,6,7,8-octakis-phenylcubane is c1ccc(C23C4(c5ccccc5)C5(c6ccccc6)C2(c2ccccc2)C2(c6ccccc6)C3(c3ccccc3)C4(c3ccccc3)C52c2ccccc2)cc1.
What is the InChIKey of 1,2,3,4,5,6,7,8-octakis-phenylcubane?
The InChIKey is VFLQWQBGKZNLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40/c1-9-25-41(26-10-1)49-50(42-27-11-2-12-28-42)53(45-33-17-5-18-34-45)51(49,43-29-13-3-14-30-43)55(47-37-21-7-22-38-47)52(49,44-31-15-4-16-32-44)54(50,46-35-19-6-20-36-46)56(53,55)48-39-23-8-24-40-48/h1-40H.
What are the key properties of 1,2,3,4,5,6,7,8-octakis-phenylcubane?
1,2,3,4,5,6,7,8-octakis-phenylcubane has a molecular weight of 712.94 g/mol, XLogP of 11.56, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octakis-phenylcubane is sourced from PubChem (CID 57162748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).