1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene

C56H40Si — CID 71353124

IUPAC1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene
SMILESc1ccc(C2=C(c3ccccc3)[Si]3(C(c4ccccc4)=C2c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C3c2ccccc2)cc1
InChIInChI=1S/C56H40Si/c1-9-25-41(26-10-1)49-50(42-27-11-2-12-28-42)54(46-35-19-6-20-36-46)57(53(49)45-33-17-5-18-34-45)55(47-37-21-7-22-38-47)51(43-29-13-3-14-30-43)52(44-31-15-4-16-32-44)56(57)48-39-23-8-24-40-48/h1-40H
InChIKeyNPJMHZNOWCFOSJ-UHFFFAOYSA-N
MW741.02 g/mol
LogP14.06
Rot. Bonds8

About 1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene

1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene (PubChem CID 71353124) has the molecular formula C56H40Si and a molecular weight of 741.02 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene.

Molecular Properties

Compound Name1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene
PubChem CID71353124
Molecular FormulaC56H40Si
Molecular Weight741.02 g/mol
Exact Mass740.29
IUPAC Name1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene
SMILESc1ccc(C2=C(c3ccccc3)[Si]3(C(c4ccccc4)=C2c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C3c2ccccc2)cc1
InChIInChI=1S/C56H40Si/c1-9-25-41(26-10-1)49-50(42-27-11-2-12-28-42)54(46-35-19-6-20-36-46)57(53(49)45-33-17-5-18-34-45)55(47-37-21-7-22-38-47)51(43-29-13-3-14-30-43)52(44-31-15-4-16-32-44)56(57)48-39-23-8-24-40-48/h1-40H
InChIKeyNPJMHZNOWCFOSJ-UHFFFAOYSA-N
XLogP14.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.02
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene?
The IUPAC name of 1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene (CID 71353124) is 1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene.
What is the SMILES notation for 1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene?
The canonical SMILES for 1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene is c1ccc(C2=C(c3ccccc3)[Si]3(C(c4ccccc4)=C2c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C3c2ccccc2)cc1.
What is the InChIKey of 1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene?
The InChIKey is NPJMHZNOWCFOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40Si/c1-9-25-41(26-10-1)49-50(42-27-11-2-12-28-42)54(46-35-19-6-20-36-46)57(53(49)45-33-17-5-18-34-45)55(47-37-21-7-22-38-47)51(43-29-13-3-14-30-43)52(44-31-15-4-16-32-44)56(57)48-39-23-8-24-40-48/h1-40H.
What are the key properties of 1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene?
1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene has a molecular weight of 741.02 g/mol, XLogP of 14.06, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8,9-octakis-phenyl-5-silaspiro[4.4]nona-1,3,6,8-tetraene is sourced from PubChem (CID 71353124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).