2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C31H29BO3 — CID 168802834

About 2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 168802834) has the molecular formula C31H29BO3 and a molecular weight of 460.38 g/mol. Its IUPAC name is 2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 168802834
• Molecular Formula: C31H29BO3
• Molecular Weight: 460.38 g/mol
• Exact Mass: 460.22
• IUPAC Name: 2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)c2ccccc2-3)OC1(C)C
• InChI: InChI=1S/C31H29BO3/c1-29(2)30(3,4)35-32(34-29)24-19-20-26-25-17-11-12-18-27(25)31(33-28(26)21-24,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-21H,1-4H3
• InChIKey: IWXGOECNLRYNGJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.38
LogP ≤ 5	6.34
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 2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 168802834) is 2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)c2ccccc2-3)OC1(C)C.

What is the InChIKey of 2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is IWXGOECNLRYNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BO3/c1-29(2)30(3,4)35-32(34-29)24-19-20-26-25-17-11-12-18-27(25)31(33-28(26)21-24,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-21H,1-4H3.

What are the key properties of 2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 460.38 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 168802834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).