4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane

C34H31BO2Si — CID 155787068

About 4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane (PubChem CID 155787068) has the molecular formula C34H31BO2Si and a molecular weight of 510.52 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane
• PubChem CID: 155787068
• Molecular Formula: C34H31BO2Si
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.22
• IUPAC Name: 4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cccc3c2-c2ccccc2[Si]3(c2ccccc2)c2cccc3ccccc23)OC1(C)C
• InChI: InChI=1S/C34H31BO2Si/c1-33(2)34(3,4)37-35(36-33)28-20-13-23-31-32(28)27-19-10-11-21-30(27)38(31,25-16-6-5-7-17-25)29-22-12-15-24-14-8-9-18-26(24)29/h5-23H,1-4H3
• InChIKey: VZDQZQZOBGHETR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	4.50
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 4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane (CID 155787068) is 4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c2-c2ccccc2[Si]3(c2ccccc2)c2cccc3ccccc23)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane?

The InChIKey is VZDQZQZOBGHETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BO2Si/c1-33(2)34(3,4)37-35(36-33)28-20-13-23-31-32(28)27-19-10-11-21-30(27)38(31,25-16-6-5-7-17-25)29-22-12-15-24-14-8-9-18-26(24)29/h5-23H,1-4H3.

What are the key properties of 4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane has a molecular weight of 510.52 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-(5-naphthalen-1-yl-5-phenylbenzo[b][1]benzosilol-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 155787068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).