9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine

C40H40BNO2 — CID 174022170

About 9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine

9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine (PubChem CID 174022170) has the molecular formula C40H40BNO2 and a molecular weight of 577.58 g/mol. Its IUPAC name is 9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: 9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine
• PubChem CID: 174022170
• Molecular Formula: C40H40BNO2
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.32
• IUPAC Name: 9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine
• SMILES: CCC1(C)c2ccccc2-c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(-c4ccccc4)cc3)cc21
• InChI: InChI=1S/C40H40BNO2/c1-7-40(6)36-16-12-11-15-34(36)35-26-25-33(27-37(35)40)42(31-21-17-29(18-22-31)28-13-9-8-10-14-28)32-23-19-30(20-24-32)41-43-38(2,3)39(4,5)44-41/h8-27H,7H2,1-6H3
• InChIKey: SURWWALWVCXMKU-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	9.82
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 9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine?

The IUPAC name of 9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine (CID 174022170) is 9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine.

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

The canonical SMILES for 9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine is CCC1(C)c2ccccc2-c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(-c4ccccc4)cc3)cc21.

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

The InChIKey is SURWWALWVCXMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40BNO2/c1-7-40(6)36-16-12-11-15-34(36)35-26-25-33(27-37(35)40)42(31-21-17-29(18-22-31)28-13-9-8-10-14-28)32-23-19-30(20-24-32)41-43-38(2,3)39(4,5)44-41/h8-27H,7H2,1-6H3.

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

9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine has a molecular weight of 577.58 g/mol, XLogP of 9.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-9-methyl-N-(4-phenylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine is sourced from PubChem (CID 174022170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).