3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine

C55H53NO2SSi — CID 140937460

IUPAC3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine
SMILESCC(C)(C)c1cnc(-c2cccc3c2Sc2ccccc2C(C)(C)C3(C)C)c(C(C)(C)C)c1-c1cccc2c1Oc1ccccc1[Si]21c2ccccc2Oc2ccccc21
InChIInChI=1S/C55H53NO2SSi/c1-52(2,3)38-33-56-49(35-22-19-24-37-51(35)59-42-28-15-11-23-36(42)54(7,8)55(37,9)10)48(53(4,5)6)47(38)34-21-20-32-46-50(34)58-41-27-14-18-31-45(41)60(46)43-29-16-12-25-39(43)57-40-26-13-17-30-44(40)60/h11-33H,1-10H3
InChIKeyLFDOHRCQMKNYEK-UHFFFAOYSA-N
MW820.19 g/mol
LogP12.32
Rot. Bonds2

About 3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine

3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine (PubChem CID 140937460) has the molecular formula C55H53NO2SSi and a molecular weight of 820.19 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine.

Molecular Properties

Compound Name3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine
PubChem CID140937460
Molecular FormulaC55H53NO2SSi
Molecular Weight820.19 g/mol
Exact Mass819.36
IUPAC Name3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine
SMILESCC(C)(C)c1cnc(-c2cccc3c2Sc2ccccc2C(C)(C)C3(C)C)c(C(C)(C)C)c1-c1cccc2c1Oc1ccccc1[Si]21c2ccccc2Oc2ccccc21
InChIInChI=1S/C55H53NO2SSi/c1-52(2,3)38-33-56-49(35-22-19-24-37-51(35)59-42-28-15-11-23-36(42)54(7,8)55(37,9)10)48(53(4,5)6)47(38)34-21-20-32-46-50(34)58-41-27-14-18-31-45(41)60(46)43-29-16-12-25-39(43)57-40-26-13-17-30-44(40)60/h11-33H,1-10H3
InChIKeyLFDOHRCQMKNYEK-UHFFFAOYSA-N
XLogP12.32
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.19
LogP ≤ 512.32
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 3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine?
The IUPAC name of 3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine (CID 140937460) is 3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine.
What is the SMILES notation for 3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine?
The canonical SMILES for 3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine is CC(C)(C)c1cnc(-c2cccc3c2Sc2ccccc2C(C)(C)C3(C)C)c(C(C)(C)C)c1-c1cccc2c1Oc1ccccc1[Si]21c2ccccc2Oc2ccccc21.
What is the InChIKey of 3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine?
The InChIKey is LFDOHRCQMKNYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53NO2SSi/c1-52(2,3)38-33-56-49(35-22-19-24-37-51(35)59-42-28-15-11-23-36(42)54(7,8)55(37,9)10)48(53(4,5)6)47(38)34-21-20-32-46-50(34)58-41-27-14-18-31-45(41)60(46)43-29-16-12-25-39(43)57-40-26-13-17-30-44(40)60/h11-33H,1-10H3.
What are the key properties of 3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine?
3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine has a molecular weight of 820.19 g/mol, XLogP of 12.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4'-yl)-2-(5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)pyridine is sourced from PubChem (CID 140937460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).