5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline]

C41H29N3O2SSi — CID 153437577

IUPAC5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline]
SMILESO=S(=O)(c1ccc(N2c3ccccc3[Si]3(c4ccccc4N(c4ccccc4)c4ccccc43)c3ccccc32)cc1)c1cccnc1
InChIInChI=1S/C41H29N3O2SSi/c45-47(46,33-15-12-28-42-29-33)32-26-24-31(25-27-32)44-36-18-6-10-22-40(36)48(41-23-11-7-19-37(41)44)38-20-8-4-16-34(38)43(30-13-2-1-3-14-30)35-17-5-9-21-39(35)48/h1-29H
InChIKeyZDUBHZCQKCZCIV-UHFFFAOYSA-N
MW655.86 g/mol
LogP6.86
Rot. Bonds4

About 5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline]

5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline] (PubChem CID 153437577) has the molecular formula C41H29N3O2SSi and a molecular weight of 655.86 g/mol. Its IUPAC name is 5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline].

Molecular Properties

Compound Name5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline]
PubChem CID153437577
Molecular FormulaC41H29N3O2SSi
Molecular Weight655.86 g/mol
Exact Mass655.17
IUPAC Name5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline]
SMILESO=S(=O)(c1ccc(N2c3ccccc3[Si]3(c4ccccc4N(c4ccccc4)c4ccccc43)c3ccccc32)cc1)c1cccnc1
InChIInChI=1S/C41H29N3O2SSi/c45-47(46,33-15-12-28-42-29-33)32-26-24-31(25-27-32)44-36-18-6-10-22-40(36)48(41-23-11-7-19-37(41)44)38-20-8-4-16-34(38)43(30-13-2-1-3-14-30)35-17-5-9-21-39(35)48/h1-29H
InChIKeyZDUBHZCQKCZCIV-UHFFFAOYSA-N
XLogP6.86
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.86
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline]?
The IUPAC name of 5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline] (CID 153437577) is 5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline].
What is the SMILES notation for 5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline]?
The canonical SMILES for 5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline] is O=S(=O)(c1ccc(N2c3ccccc3[Si]3(c4ccccc4N(c4ccccc4)c4ccccc43)c3ccccc32)cc1)c1cccnc1.
What is the InChIKey of 5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline]?
The InChIKey is ZDUBHZCQKCZCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3O2SSi/c45-47(46,33-15-12-28-42-29-33)32-26-24-31(25-27-32)44-36-18-6-10-22-40(36)48(41-23-11-7-19-37(41)44)38-20-8-4-16-34(38)43(30-13-2-1-3-14-30)35-17-5-9-21-39(35)48/h1-29H.
What are the key properties of 5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline]?
5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline] has a molecular weight of 655.86 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-5'-(4-pyridin-3-ylsulfonylphenyl)-10,10'-spirobi[benzo[b][1,4]benzazasiline] is sourced from PubChem (CID 153437577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).