N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine

C55H44BNO2 — CID 140917378

About N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine

N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine (PubChem CID 140917378) has the molecular formula C55H44BNO2 and a molecular weight of 761.77 g/mol. Its IUPAC name is N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

• Compound Name: N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
• PubChem CID: 140917378
• Molecular Formula: C55H44BNO2
• Molecular Weight: 761.77 g/mol
• Exact Mass: 761.35
• IUPAC Name: N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
• SMILES: CC1(C)OB(c2ccc(-c3ccc(N(c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4ccccc4-c4ccccc4)cc3)cc2)OC1(C)C
• InChI: InChI=1S/C55H44BNO2/c1-53(2)54(3,4)59-56(58-53)40-30-26-37(27-31-40)38-28-32-41(33-29-38)57(52-25-15-11-18-43(52)39-16-6-5-7-17-39)42-34-35-47-46-21-10-14-24-50(46)55(51(47)36-42)48-22-12-8-19-44(48)45-20-9-13-23-49(45)55/h5-36H,1-4H3
• InChIKey: XEKXMETVJZUHTJ-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.77
LogP ≤ 5	13.13
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 N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine?

The IUPAC name of N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine (CID 140917378) is N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine.

What is the SMILES notation for N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine?

The canonical SMILES for N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine is CC1(C)OB(c2ccc(-c3ccc(N(c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4ccccc4-c4ccccc4)cc3)cc2)OC1(C)C.

What is the InChIKey of N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine?

The InChIKey is XEKXMETVJZUHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44BNO2/c1-53(2)54(3,4)59-56(58-53)40-30-26-37(27-31-40)38-28-32-41(33-29-38)57(52-25-15-11-18-43(52)39-16-6-5-7-17-39)42-34-35-47-46-21-10-14-24-50(46)55(51(47)36-42)48-22-12-8-19-44(48)45-20-9-13-23-49(45)55/h5-36H,1-4H3.

What are the key properties of N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine?

N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 761.77 g/mol, XLogP of 13.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 140917378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).