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

C52H44N4Si — CID 58250073

IUPAC5,5',7,7'-tetrakis(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]
SMILESCc1cccc(N2c3ccccc3-c3ccccc3N(c3cccc(C)c3)[Si]23N(c2cccc(C)c2)c2ccccc2-c2ccccc2N3c2cccc(C)c2)c1
InChIInChI=1S/C52H44N4Si/c1-37-17-13-21-41(33-37)53-49-29-9-5-25-45(49)46-26-6-10-30-50(46)54(42-22-14-18-38(2)34-42)57(53)55(43-23-15-19-39(3)35-43)51-31-11-7-27-47(51)48-28-8-12-32-52(48)56(57)44-24-16-20-40(4)36-44/h5-36H,1-4H3
InChIKeyUDXMGUIQBUKOLM-UHFFFAOYSA-N
MW753.04 g/mol
LogP13.97
Rot. Bonds4

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

5,5',7,7'-tetrakis(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine] (PubChem CID 58250073) has the molecular formula C52H44N4Si and a molecular weight of 753.04 g/mol. Its IUPAC name is 5,5',7,7'-tetrakis(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine].

Molecular Properties

Compound Name5,5',7,7'-tetrakis(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]
PubChem CID58250073
Molecular FormulaC52H44N4Si
Molecular Weight753.04 g/mol
Exact Mass752.33
IUPAC Name5,5',7,7'-tetrakis(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]
SMILESCc1cccc(N2c3ccccc3-c3ccccc3N(c3cccc(C)c3)[Si]23N(c2cccc(C)c2)c2ccccc2-c2ccccc2N3c2cccc(C)c2)c1
InChIInChI=1S/C52H44N4Si/c1-37-17-13-21-41(33-37)53-49-29-9-5-25-45(49)46-26-6-10-30-50(46)54(42-22-14-18-38(2)34-42)57(53)55(43-23-15-19-39(3)35-43)51-31-11-7-27-47(51)48-28-8-12-32-52(48)56(57)44-24-16-20-40(4)36-44/h5-36H,1-4H3
InChIKeyUDXMGUIQBUKOLM-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(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]?
The IUPAC name of 5,5',7,7'-tetrakis(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine] (CID 58250073) is 5,5',7,7'-tetrakis(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine].
What is the SMILES notation for 5,5',7,7'-tetrakis(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]?
The canonical SMILES for 5,5',7,7'-tetrakis(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine] is Cc1cccc(N2c3ccccc3-c3ccccc3N(c3cccc(C)c3)[Si]23N(c2cccc(C)c2)c2ccccc2-c2ccccc2N3c2cccc(C)c2)c1.
What is the InChIKey of 5,5',7,7'-tetrakis(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]?
The InChIKey is UDXMGUIQBUKOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N4Si/c1-37-17-13-21-41(33-37)53-49-29-9-5-25-45(49)46-26-6-10-30-50(46)54(42-22-14-18-38(2)34-42)57(53)55(43-23-15-19-39(3)35-43)51-31-11-7-27-47(51)48-28-8-12-32-52(48)56(57)44-24-16-20-40(4)36-44/h5-36H,1-4H3.
What are the key properties of 5,5',7,7'-tetrakis(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine]?
5,5',7,7'-tetrakis(3-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(3-methylphenyl)-6,6'-spirobi[benzo[d][1,3,2]benzodiazasilepine] is sourced from PubChem (CID 58250073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).