2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine

C76H63N — CID 170666144

About 2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine

2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine (PubChem CID 170666144) has the molecular formula C76H63N and a molecular weight of 990.35 g/mol. Its IUPAC name is 2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

• Compound Name: 2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
• PubChem CID: 170666144
• Molecular Formula: C76H63N
• Molecular Weight: 990.35 g/mol
• Exact Mass: 989.50
• IUPAC Name: 2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
• SMILES: CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(N(c3cccc(-c4cccc5ccccc45)c3)c3cccc(-c4cccc5c4-c4ccccc4C5(C)C)c3-c3ccccc3)cccc21
• InChI: InChI=1S/C76H63N/c1-73(2,3)51-41-43-56-57-44-42-52(74(4,5)6)47-67(57)76(66(56)46-51)63-36-17-15-31-61(63)72-65(76)38-22-40-69(72)77(53-28-18-27-50(45-53)55-32-19-26-48-23-12-13-29-54(48)55)68-39-21-34-58(70(68)49-24-10-9-11-25-49)59-33-20-37-64-71(59)60-30-14-16-35-62(60)75(64,7)8/h9-47H,1-8H3
• InChIKey: MPZUZOIEWCMOEQ-UHFFFAOYSA-N
• XLogP: 20.56
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.35
LogP ≤ 5	20.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine?

The IUPAC name of 2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine (CID 170666144) is 2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine.

What is the SMILES notation for 2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine?

The canonical SMILES for 2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(N(c3cccc(-c4cccc5ccccc45)c3)c3cccc(-c4cccc5c4-c4ccccc4C5(C)C)c3-c3ccccc3)cccc21.

What is the InChIKey of 2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine?

The InChIKey is MPZUZOIEWCMOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H63N/c1-73(2,3)51-41-43-56-57-44-42-52(74(4,5)6)47-67(57)76(66(56)46-51)63-36-17-15-31-61(63)72-65(76)38-22-40-69(72)77(53-28-18-27-50(45-53)55-32-19-26-48-23-12-13-29-54(48)55)68-39-21-34-58(70(68)49-24-10-9-11-25-49)59-33-20-37-64-71(59)60-30-14-16-35-62(60)75(64,7)8/h9-47H,1-8H3.

What are the key properties of 2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine?

2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 990.35 g/mol, XLogP of 20.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2',7'-ditert-butyl-N-[3-(9,9-dimethylfluoren-4-yl)-2-phenylphenyl]-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 170666144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).