4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane

C44H37BO2 — CID 174246089

About 4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 174246089) has the molecular formula C44H37BO2 and a molecular weight of 608.59 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane
• PubChem CID: 174246089
• Molecular Formula: C44H37BO2
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.29
• IUPAC Name: 4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cccc(-c3cccc(-c4ccc5cc(-c6ccccc6-c6cccc7ccccc67)ccc5c4)c3)c2)OC1(C)C
• InChI: InChI=1S/C44H37BO2/c1-43(2)44(3,4)47-45(46-43)38-17-10-16-33(29-38)31-14-9-15-32(26-31)34-22-23-36-28-37(25-24-35(36)27-34)40-19-7-8-20-41(40)42-21-11-13-30-12-5-6-18-39(30)42/h5-29H,1-4H3
• InChIKey: PCPARZUAQXSAJD-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	10.96
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-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane (CID 174246089) is 4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3cccc(-c4ccc5cc(-c6ccccc6-c6cccc7ccccc67)ccc5c4)c3)c2)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane?

The InChIKey is PCPARZUAQXSAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BO2/c1-43(2)44(3,4)47-45(46-43)38-17-10-16-33(29-38)31-14-9-15-32(26-31)34-22-23-36-28-37(25-24-35(36)27-34)40-19-7-8-20-41(40)42-21-11-13-30-12-5-6-18-39(30)42/h5-29H,1-4H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 608.59 g/mol, XLogP of 10.96, 5 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-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 174246089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).