13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine

C41H35BN2Si — CID 168759787

About 13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine

13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine (PubChem CID 168759787) has the molecular formula C41H35BN2Si and a molecular weight of 594.64 g/mol. Its IUPAC name is 13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine.

Molecular Properties

• Compound Name: 13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine
• PubChem CID: 168759787
• Molecular Formula: C41H35BN2Si
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.27
• IUPAC Name: 13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine
• SMILES: CC1(C)c2ccccc2N(B2c3ccccc3[Si](C)(C)c3ccccc32)c2c1ccc1c2c2ccccc2n1-c1ccccc1
• InChI: InChI=1S/C41H35BN2Si/c1-41(2)30-19-9-13-23-35(30)44(42-32-20-10-14-24-37(32)45(3,4)38-25-15-11-21-33(38)42)40-31(41)26-27-36-39(40)29-18-8-12-22-34(29)43(36)28-16-6-5-7-17-28/h5-27H,1-4H3
• InChIKey: MUWPDKHPUWFHLX-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	7.50
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 13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine?

The IUPAC name of 13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine (CID 168759787) is 13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine.

What is the SMILES notation for 13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine?

The canonical SMILES for 13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine is CC1(C)c2ccccc2N(B2c3ccccc3[Si](C)(C)c3ccccc32)c2c1ccc1c2c2ccccc2n1-c1ccccc1.

What is the InChIKey of 13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine?

The InChIKey is MUWPDKHPUWFHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35BN2Si/c1-41(2)30-19-9-13-23-35(30)44(42-32-20-10-14-24-37(32)45(3,4)38-25-15-11-21-33(38)42)40-31(41)26-27-36-39(40)29-18-8-12-22-34(29)43(36)28-16-6-5-7-17-28/h5-27H,1-4H3.

What are the key properties of 13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine?

13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine has a molecular weight of 594.64 g/mol, XLogP of 7.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-8,8-dimethyl-5-phenylindolo[2,3-c]acridine is sourced from PubChem (CID 168759787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).