9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline]

C59H39NS2Si — CID 140947667

About 9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline]

9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline] (PubChem CID 140947667) has the molecular formula C59H39NS2Si and a molecular weight of 854.19 g/mol. Its IUPAC name is 9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline].

Molecular Properties

• Compound Name: 9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline]
• PubChem CID: 140947667
• Molecular Formula: C59H39NS2Si
• Molecular Weight: 854.19 g/mol
• Exact Mass: 853.23
• IUPAC Name: 9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline]
• SMILES: c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4cccc5c4Sc4ncccc4[Si]54c5ccccc5Sc5ccccc54)cc3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C59H39NS2Si/c1-5-19-40(20-6-1)47-39-48(41-21-7-2-8-22-41)56(44-25-11-4-12-26-44)57(55(47)43-23-9-3-10-24-43)45-36-34-42(35-37-45)46-27-17-32-53-58(46)62-59-54(33-18-38-60-59)63(53)51-30-15-13-28-49(51)61-50-29-14-16-31-52(50)63/h1-39H
• InChIKey: RJIFUCUJMWBXSO-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 12.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.19
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline]?

The IUPAC name of 9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline] (CID 140947667) is 9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline].

What is the SMILES notation for 9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline]?

The canonical SMILES for 9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline] is c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-c4cccc5c4Sc4ncccc4[Si]54c5ccccc5Sc5ccccc54)cc3)c2-c2ccccc2)cc1.

What is the InChIKey of 9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline]?

The InChIKey is RJIFUCUJMWBXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39NS2Si/c1-5-19-40(20-6-1)47-39-48(41-21-7-2-8-22-41)56(44-25-11-4-12-26-44)57(55(47)43-23-9-3-10-24-43)45-36-34-42(35-37-45)46-27-17-32-53-58(46)62-59-54(33-18-38-60-59)63(53)51-30-15-13-28-49(51)61-50-29-14-16-31-52(50)63/h1-39H.

What are the key properties of 9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline]?

9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline] has a molecular weight of 854.19 g/mol, XLogP of 13.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,3,5,6-tetraphenylphenyl)phenyl]spiro[[1,4]benzothiasilino[2,3-b]pyridine-5,10'-benzo[b][1,4]benzothiasiline] is sourced from PubChem (CID 140947667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).