2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C32H35B2ClO4 — CID 174085686

About 2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174085686) has the molecular formula C32H35B2ClO4 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 174085686
• Molecular Formula: C32H35B2ClO4
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.24
• IUPAC Name: 2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(Cc3ccc4c(ccc5cc(-c6ccccc6Cl)ccc54)c3)O2)OC1(C)C
• InChI: InChI=1S/C32H35B2ClO4/c1-29(2)30(3,4)37-33(36-29)34-38-31(5,6)32(7,39-34)20-21-12-16-25-22(18-21)13-14-23-19-24(15-17-26(23)25)27-10-8-9-11-28(27)35/h8-19H,20H2,1-7H3
• InChIKey: SRBSWKNWBQLBOP-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174085686) is 2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(Cc3ccc4c(ccc5cc(-c6ccccc6Cl)ccc54)c3)O2)OC1(C)C.

What is the InChIKey of 2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is SRBSWKNWBQLBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35B2ClO4/c1-29(2)30(3,4)37-33(36-29)34-38-31(5,6)32(7,39-34)20-21-12-16-25-22(18-21)13-14-23-19-24(15-17-26(23)25)27-10-8-9-11-28(27)35/h8-19H,20H2,1-7H3.

What are the key properties of 2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 540.71 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7-(2-chlorophenyl)phenanthren-2-yl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174085686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).