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

C81H69N — CID 170142560

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

N-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-[3-(9,9-dimethylfluoren-3-yl)phenyl]aniline (PubChem CID 170142560) has the molecular formula C81H69N and a molecular weight of 1056.45 g/mol. Its IUPAC name is N-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-[3-(9,9-dimethylfluoren-3-yl)phenyl]aniline.

Molecular Properties

• Compound Name: N-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-[3-(9,9-dimethylfluoren-3-yl)phenyl]aniline
• PubChem CID: 170142560
• Molecular Formula: C81H69N
• Molecular Weight: 1056.45 g/mol
• Exact Mass: 1055.54
• IUPAC Name: N-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-[3-(9,9-dimethylfluoren-3-yl)phenyl]aniline
• SMILES: CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4ccc(N(c5cccc(-c6ccc7c(c6)-c6ccccc6C7(C)C)c5)c5ccccc5-c5cccc6c5-c5ccccc5C6(C)C)cc4)cc31)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C81H69N/c1-77(2,3)54-37-42-61-62-43-38-55(78(4,5)6)49-74(62)81(73(61)48-54)70-30-17-12-23-58(70)60-41-35-53(47-72(60)81)50-33-39-56(40-34-50)82(57-22-19-21-51(45-57)52-36-44-69-66(46-52)59-24-11-15-28-67(59)79(69,7)8)75-32-18-14-25-63(75)64-27-20-31-71-76(64)65-26-13-16-29-68(65)80(71,9)10/h11-49H,1-10H3
• InChIKey: NNNKJWMSTJUNRV-UHFFFAOYSA-N
• XLogP: 21.71
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.45
LogP ≤ 5	21.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of N-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-[3-(9,9-dimethylfluoren-3-yl)phenyl]aniline (CID 170142560) is N-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-[3-(9,9-dimethylfluoren-3-yl)phenyl]aniline.

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

The canonical SMILES for N-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-[3-(9,9-dimethylfluoren-3-yl)phenyl]aniline is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4ccc(N(c5cccc(-c6ccc7c(c6)-c6ccccc6C7(C)C)c5)c5ccccc5-c5cccc6c5-c5ccccc5C6(C)C)cc4)cc31)c1cc(C(C)(C)C)ccc1-2.

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

The InChIKey is NNNKJWMSTJUNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H69N/c1-77(2,3)54-37-42-61-62-43-38-55(78(4,5)6)49-74(62)81(73(61)48-54)70-30-17-12-23-58(70)60-41-35-53(47-72(60)81)50-33-39-56(40-34-50)82(57-22-19-21-51(45-57)52-36-44-69-66(46-52)59-24-11-15-28-67(59)79(69,7)8)75-32-18-14-25-63(75)64-27-20-31-71-76(64)65-26-13-16-29-68(65)80(71,9)10/h11-49H,1-10H3.

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

N-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-[3-(9,9-dimethylfluoren-3-yl)phenyl]aniline has a molecular weight of 1056.45 g/mol, XLogP of 21.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-[3-(9,9-dimethylfluoren-3-yl)phenyl]aniline is sourced from PubChem (CID 170142560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).