12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene]

C56H39NSi — CID 177278071

About 12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene]

12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene] (PubChem CID 177278071) has the molecular formula C56H39NSi and a molecular weight of 754.02 g/mol. Its IUPAC name is 12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene].

Molecular Properties

• Compound Name: 12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene]
• PubChem CID: 177278071
• Molecular Formula: C56H39NSi
• Molecular Weight: 754.02 g/mol
• Exact Mass: 753.29
• IUPAC Name: 12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene]
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3N(c3ccc4c(c3)[Si]3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccccc32)c2cc3ccccc3cc21
• InChI: InChI=1S/C56H39NSi/c1-55(2)43-22-8-9-23-44(43)56(48-34-37-18-4-3-17-36(37)33-47(48)55)45-24-10-12-26-49(45)57(50-27-13-11-25-46(50)56)38-31-32-42-41-21-7-16-30-53(41)58(54(42)35-38)51-28-14-5-19-39(51)40-20-6-15-29-52(40)58/h3-35H,1-2H3
• InChIKey: QQCPDQODGKODTM-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.02
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene]?

The IUPAC name of 12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene] (CID 177278071) is 12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene].

What is the SMILES notation for 12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene]?

The canonical SMILES for 12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene] is CC1(C)c2ccccc2C2(c3ccccc3N(c3ccc4c(c3)[Si]3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccccc32)c2cc3ccccc3cc21.

What is the InChIKey of 12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene]?

The InChIKey is QQCPDQODGKODTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39NSi/c1-55(2)43-22-8-9-23-44(43)56(48-34-37-18-4-3-17-36(37)33-47(48)55)45-24-10-12-26-49(45)57(50-27-13-11-25-46(50)56)38-31-32-42-41-21-7-16-30-53(41)58(54(42)35-38)51-28-14-5-19-39(51)40-20-6-15-29-52(40)58/h3-35H,1-2H3.

What are the key properties of 12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene]?

12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene] has a molecular weight of 754.02 g/mol, XLogP of 10.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene] is sourced from PubChem (CID 177278071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).