(10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane

C60H48B2O4 — CID 158492046

About (10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane

(10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane (PubChem CID 158492046) has the molecular formula C60H48B2O4 and a molecular weight of 854.66 g/mol. Its IUPAC name is (10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: (10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane
• PubChem CID: 158492046
• Molecular Formula: C60H48B2O4
• Molecular Weight: 854.66 g/mol
• Exact Mass: 854.37
• IUPAC Name: (10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2c3ccccc3c(-c3ccc(-c4ccccc4)c4ccccc34)c3ccccc23)OC1(C)C.OB(O)c1c2ccccc2c(-c2cccc3ccccc23)c2ccccc12
• InChI: InChI=1S/C36H31BO2.C24H17BO2/c1-35(2)36(3,4)39-37(38-35)34-31-20-12-10-18-28(31)33(29-19-11-13-21-32(29)34)30-23-22-25(24-14-6-5-7-15-24)26-16-8-9-17-27(26)30;26-25(27)24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)24)18-15-7-9-16-8-1-2-10-17(16)18/h5-23H,1-4H3;1-15,26-27H
• InChIKey: HIUWNJSJNNAUOY-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.66
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane?

The IUPAC name of (10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane (CID 158492046) is (10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for (10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane?

The canonical SMILES for (10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2c3ccccc3c(-c3ccc(-c4ccccc4)c4ccccc34)c3ccccc23)OC1(C)C.OB(O)c1c2ccccc2c(-c2cccc3ccccc23)c2ccccc12.

What is the InChIKey of (10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane?

The InChIKey is HIUWNJSJNNAUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BO2.C24H17BO2/c1-35(2)36(3,4)39-37(38-35)34-31-20-12-10-18-28(31)33(29-19-11-13-21-32(29)34)30-23-22-25(24-14-6-5-7-15-24)26-16-8-9-17-27(26)30;26-25(27)24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)24)18-15-7-9-16-8-1-2-10-17(16)18/h5-23H,1-4H3;1-15,26-27H.

What are the key properties of (10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane?

(10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane has a molecular weight of 854.66 g/mol, XLogP of 13.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158492046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).