5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]

C52H44N4Si — CID 58249872

IUPAC5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]
SMILESCc1ccccc1N1c2ccccc2-c2ccccc2N(c2ccccc2C)[Si]12N(c1ccccc1C)c1ccccc1-c1ccccc1N2c1ccccc1C
InChIInChI=1S/C52H44N4Si/c1-37-21-5-13-29-45(37)53-49-33-17-9-25-41(49)42-26-10-18-34-50(42)54(46-30-14-6-22-38(46)2)57(53)55(47-31-15-7-23-39(47)3)51-35-19-11-27-43(51)44-28-12-20-36-52(44)56(57)48-32-16-8-24-40(48)4/h5-36H,1-4H3
InChIKeyZQPHLCZRSKCAPT-UHFFFAOYSA-N
MW753.04 g/mol
LogP13.97
Rot. Bonds4

About 5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]

5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine] (PubChem CID 58249872) has the molecular formula C52H44N4Si and a molecular weight of 753.04 g/mol. Its IUPAC name is 5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine].

Molecular Properties

Compound Name5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]
PubChem CID58249872
Molecular FormulaC52H44N4Si
Molecular Weight753.04 g/mol
Exact Mass752.33
IUPAC Name5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]
SMILESCc1ccccc1N1c2ccccc2-c2ccccc2N(c2ccccc2C)[Si]12N(c1ccccc1C)c1ccccc1-c1ccccc1N2c1ccccc1C
InChIInChI=1S/C52H44N4Si/c1-37-21-5-13-29-45(37)53-49-33-17-9-25-41(49)42-26-10-18-34-50(42)54(46-30-14-6-22-38(46)2)57(53)55(47-31-15-7-23-39(47)3)51-35-19-11-27-43(51)44-28-12-20-36-52(44)56(57)48-32-16-8-24-40(48)4/h5-36H,1-4H3
InChIKeyZQPHLCZRSKCAPT-UHFFFAOYSA-N
XLogP13.97
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.04
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]?
The IUPAC name of 5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine] (CID 58249872) is 5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine].
What is the SMILES notation for 5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]?
The canonical SMILES for 5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine] is Cc1ccccc1N1c2ccccc2-c2ccccc2N(c2ccccc2C)[Si]12N(c1ccccc1C)c1ccccc1-c1ccccc1N2c1ccccc1C.
What is the InChIKey of 5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]?
The InChIKey is ZQPHLCZRSKCAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N4Si/c1-37-21-5-13-29-45(37)53-49-33-17-9-25-41(49)42-26-10-18-34-50(42)54(46-30-14-6-22-38(46)2)57(53)55(47-31-15-7-23-39(47)3)51-35-19-11-27-43(51)44-28-12-20-36-52(44)56(57)48-32-16-8-24-40(48)4/h5-36H,1-4H3.
What are the key properties of 5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]?
5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine] has a molecular weight of 753.04 g/mol, XLogP of 13.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5',7,7'-tetrakis(2-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine] is sourced from PubChem (CID 58249872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).