3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline]

C67H46S2Si — CID 140947663

About 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline]

3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline] (PubChem CID 140947663) has the molecular formula C67H46S2Si and a molecular weight of 943.33 g/mol. Its IUPAC name is 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline].

Molecular Properties

• Compound Name: 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline]
• PubChem CID: 140947663
• Molecular Formula: C67H46S2Si
• Molecular Weight: 943.33 g/mol
• Exact Mass: 942.28
• IUPAC Name: 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline]
• SMILES: Cc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Sc1ccccc1[Si]21c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C67H46S2Si/c1-45-39-44-59-67(69-55-35-19-22-38-58(55)70(59)56-36-20-17-33-53(56)68-54-34-18-21-37-57(54)70)60(45)51-40-42-52(43-41-51)66-64(49-29-13-5-14-30-49)62(47-25-9-3-10-26-47)61(46-23-7-2-8-24-46)63(48-27-11-4-12-28-48)65(66)50-31-15-6-16-32-50/h2-44H,1H3
• InChIKey: KMVZWARTBQGZQA-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.33
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline]?

The IUPAC name of 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline] (CID 140947663) is 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline].

What is the SMILES notation for 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline]?

The canonical SMILES for 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline] is Cc1ccc2c(c1-c1ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc1)Sc1ccccc1[Si]21c2ccccc2Sc2ccccc21.

What is the InChIKey of 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline]?

The InChIKey is KMVZWARTBQGZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46S2Si/c1-45-39-44-59-67(69-55-35-19-22-38-58(55)70(59)56-36-20-17-33-53(56)68-54-34-18-21-37-57(54)70)60(45)51-40-42-52(43-41-51)66-64(49-29-13-5-14-30-49)62(47-25-9-3-10-26-47)61(46-23-7-2-8-24-46)63(48-27-11-4-12-28-48)65(66)50-31-15-6-16-32-50/h2-44H,1H3.

What are the key properties of 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline]?

3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline] has a molecular weight of 943.33 g/mol, XLogP of 15.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline] is sourced from PubChem (CID 140947663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).