1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide

C48H46BN2O3P — CID 142351739

About 1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide

1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 142351739) has the molecular formula C48H46BN2O3P and a molecular weight of 740.69 g/mol. Its IUPAC name is 1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

• Compound Name: 1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
• PubChem CID: 142351739
• Molecular Formula: C48H46BN2O3P
• Molecular Weight: 740.69 g/mol
• Exact Mass: 740.33
• IUPAC Name: 1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
• SMILES: CC1(C)c2ccccc2-c2ccc(N3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)P3(=O)c3ccccc3)cc21
• InChI: InChI=1S/C48H46BN2O3P/c1-45(2)39-20-14-12-18-35(39)37-25-23-32(29-41(37)45)50-43-27-22-31(49-53-47(5,6)48(7,8)54-49)28-44(43)51(55(50,52)34-16-10-9-11-17-34)33-24-26-38-36-19-13-15-21-40(36)46(3,4)42(38)30-33/h9-30H,1-8H3
• InChIKey: MAQDJANXARTVQS-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 42.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.69
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?

The IUPAC name of 1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 142351739) is 1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide.

What is the SMILES notation for 1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?

The canonical SMILES for 1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide is CC1(C)c2ccccc2-c2ccc(N3c4ccc(B5OC(C)(C)C(C)(C)O5)cc4N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)P3(=O)c3ccccc3)cc21.

What is the InChIKey of 1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?

The InChIKey is MAQDJANXARTVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46BN2O3P/c1-45(2)39-20-14-12-18-35(39)37-25-23-32(29-41(37)45)50-43-27-22-31(49-53-47(5,6)48(7,8)54-49)28-44(43)51(55(50,52)34-16-10-9-11-17-34)33-24-26-38-36-19-13-15-21-40(36)46(3,4)42(38)30-33/h9-30H,1-8H3.

What are the key properties of 1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?

1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 740.69 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 142351739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).