7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine

C60H45B2N — CID 177084404

About 7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine

7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine (PubChem CID 177084404) has the molecular formula C60H45B2N and a molecular weight of 801.65 g/mol. Its IUPAC name is 7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine.

Molecular Properties

• Compound Name: 7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine
• PubChem CID: 177084404
• Molecular Formula: C60H45B2N
• Molecular Weight: 801.65 g/mol
• Exact Mass: 801.37
• IUPAC Name: 7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3cccc4c3B(c3ccccc3)CB4c3ccccc3)c(-c3ccc4c(ccc5cc(N(c6ccccc6)c6ccccc6)ccc54)c3)cc21
• InChI: InChI=1S/C60H45B2N/c1-60(2)56-28-16-15-26-51(56)55-38-54(52-27-17-29-58-59(52)62(45-20-9-4-10-21-45)40-61(58)44-18-7-3-8-19-44)53(39-57(55)60)42-32-34-49-41(36-42)30-31-43-37-48(33-35-50(43)49)63(46-22-11-5-12-23-46)47-24-13-6-14-25-47/h3-39H,40H2,1-2H3
• InChIKey: MAEAXNTXJVVSIH-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.65
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine?

The IUPAC name of 7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine (CID 177084404) is 7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine.

What is the SMILES notation for 7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine?

The canonical SMILES for 7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine is CC1(C)c2ccccc2-c2cc(-c3cccc4c3B(c3ccccc3)CB4c3ccccc3)c(-c3ccc4c(ccc5cc(N(c6ccccc6)c6ccccc6)ccc54)c3)cc21.

What is the InChIKey of 7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine?

The InChIKey is MAEAXNTXJVVSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45B2N/c1-60(2)56-28-16-15-26-51(56)55-38-54(52-27-17-29-58-59(52)62(45-20-9-4-10-21-45)40-61(58)44-18-7-3-8-19-44)53(39-57(55)60)42-32-34-49-41(36-42)30-31-43-37-48(33-35-50(43)49)63(46-22-11-5-12-23-46)47-24-13-6-14-25-47/h3-39H,40H2,1-2H3.

What are the key properties of 7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine?

7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine has a molecular weight of 801.65 g/mol, XLogP of 12.87, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(1,3-diphenyl-2H-1,3-benzodiborol-4-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenylphenanthren-2-amine is sourced from PubChem (CID 177084404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).