2',7'-ditert-butyl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine

C78H64N2 — CID 170138315

About 2',7'-ditert-butyl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine

2',7'-ditert-butyl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine (PubChem CID 170138315) has the molecular formula C78H64N2 and a molecular weight of 1029.38 g/mol. Its IUPAC name is 2',7'-ditert-butyl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine.

Molecular Properties

• Compound Name: 2',7'-ditert-butyl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
• PubChem CID: 170138315
• Molecular Formula: C78H64N2
• Molecular Weight: 1029.38 g/mol
• Exact Mass: 1028.51
• IUPAC Name: 2',7'-ditert-butyl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
• SMILES: CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3cc(N(c4cccc(-c5cccc6c5c5ccccc5n6-c5ccccc5)c4)c4ccccc4-c4cccc5c4-c4ccccc4C5(C)C)ccc31)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C78H64N2/c1-75(2,3)50-39-42-57-58-43-40-51(76(4,5)6)47-69(58)78(68(57)46-50)65-34-17-12-27-56(65)63-48-54(41-44-66(63)78)79(70-36-18-14-28-59(70)60-32-21-35-67-73(60)61-29-13-16-33-64(61)77(67,7)8)53-26-20-23-49(45-53)55-31-22-38-72-74(55)62-30-15-19-37-71(62)80(72)52-24-10-9-11-25-52/h9-48H,1-8H3
• InChIKey: PJDIYDUFMPZILE-UHFFFAOYSA-N
• XLogP: 20.83
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.38
LogP ≤ 5	20.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2',7'-ditert-butyl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine (CID 170138315) is 2',7'-ditert-butyl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine.

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

The canonical SMILES for 2',7'-ditert-butyl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3cc(N(c4cccc(-c5cccc6c5c5ccccc5n6-c5ccccc5)c4)c4ccccc4-c4cccc5c4-c4ccccc4C5(C)C)ccc31)c1cc(C(C)(C)C)ccc1-2.

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

The InChIKey is PJDIYDUFMPZILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H64N2/c1-75(2,3)50-39-42-57-58-43-40-51(76(4,5)6)47-69(58)78(68(57)46-50)65-34-17-12-27-56(65)63-48-54(41-44-66(63)78)79(70-36-18-14-28-59(70)60-32-21-35-67-73(60)61-29-13-16-33-64(61)77(67,7)8)53-26-20-23-49(45-53)55-31-22-38-72-74(55)62-30-15-19-37-71(62)80(72)52-24-10-9-11-25-52/h9-48H,1-8H3.

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

2',7'-ditert-butyl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine has a molecular weight of 1029.38 g/mol, XLogP of 20.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2',7'-ditert-butyl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine is sourced from PubChem (CID 170138315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).