2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine

C66H57N — CID 169285991

About 2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine

2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine (PubChem CID 169285991) has the molecular formula C66H57N and a molecular weight of 866.20 g/mol. Its IUPAC name is 2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

• Compound Name: 2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
• PubChem CID: 169285991
• Molecular Formula: C66H57N
• Molecular Weight: 866.20 g/mol
• Exact Mass: 865.46
• IUPAC Name: 2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
• SMILES: [2H]C1(c2ccc3c(c2)C2(c4cc(C5([2H])CC6CCC5C6)ccc4-3)c3ccccc3-c3c(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc4)cccc32)CC2CCC1C2
• InChI: InChI=1S/C66H57N/c1-65(2)56-18-9-6-16-49(56)50-32-29-47(39-59(50)65)67(62-21-11-8-15-48(62)42-13-4-3-5-14-42)63-22-12-20-58-64(63)53-17-7-10-19-57(53)66(58)60-37-45(54-35-40-23-25-43(54)33-40)27-30-51(60)52-31-28-46(38-61(52)66)55-36-41-24-26-44(55)34-41/h3-22,27-32,37-41,43-44,54-55H,23-26,33-36H2,1-2H3/i54D,55D
• InChIKey: NXIIKIODMOFWOU-WSIQTIPXSA-N
• XLogP: 17.28
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.20
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?

The IUPAC name of 2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine (CID 169285991) is 2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine.

What is the SMILES notation for 2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?

The canonical SMILES for 2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine is [2H]C1(c2ccc3c(c2)C2(c4cc(C5([2H])CC6CCC5C6)ccc4-3)c3ccccc3-c3c(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc4)cccc32)CC2CCC1C2.

What is the InChIKey of 2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?

The InChIKey is NXIIKIODMOFWOU-WSIQTIPXSA-N. The full InChI is InChI=1S/C66H57N/c1-65(2)56-18-9-6-16-49(56)50-32-29-47(39-59(50)65)67(62-21-11-8-15-48(62)42-13-4-3-5-14-42)63-22-12-20-58-64(63)53-17-7-10-19-57(53)66(58)60-37-45(54-35-40-23-25-43(54)33-40)27-30-51(60)52-31-28-46(38-61(52)66)55-36-41-24-26-44(55)34-41/h3-22,27-32,37-41,43-44,54-55H,23-26,33-36H2,1-2H3/i54D,55D.

What are the key properties of 2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine?

2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 866.20 g/mol, XLogP of 17.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2',7'-bis(2-deuterio-2-bicyclo[2.2.1]heptanyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 169285991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).