2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine

C76H54N2 — CID 58084629

About 2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine

2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine (PubChem CID 58084629) has the molecular formula C76H54N2 and a molecular weight of 995.28 g/mol. Its IUPAC name is 2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine.

Molecular Properties

• Compound Name: 2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
• PubChem CID: 58084629
• Molecular Formula: C76H54N2
• Molecular Weight: 995.28 g/mol
• Exact Mass: 994.43
• IUPAC Name: 2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)ccc3-4)cc21
• InChI: InChI=1S/C76H54N2/c1-75(2)69-27-15-12-24-63(69)66-45-42-60(48-72(66)75)78(59-40-34-56(35-41-59)53-22-10-5-11-23-53)62-44-47-68-67-46-43-61(49-73(67)76(74(68)50-62)70-28-16-13-25-64(70)65-26-14-17-29-71(65)76)77(57-36-30-54(31-37-57)51-18-6-3-7-19-51)58-38-32-55(33-39-58)52-20-8-4-9-21-52/h3-50H,1-2H3
• InChIKey: YCSBMFMDUXXBLH-UHFFFAOYSA-N
• XLogP: 20.28
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.28
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine?

The IUPAC name of 2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine (CID 58084629) is 2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine.

What is the SMILES notation for 2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine?

The canonical SMILES for 2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)ccc3-4)cc21.

What is the InChIKey of 2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine?

The InChIKey is YCSBMFMDUXXBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H54N2/c1-75(2)69-27-15-12-24-63(69)66-45-42-60(48-72(66)75)78(59-40-34-56(35-41-59)53-22-10-5-11-23-53)62-44-47-68-67-46-43-61(49-73(67)76(74(68)50-62)70-28-16-13-25-64(70)65-26-14-17-29-71(65)76)77(57-36-30-54(31-37-57)51-18-6-3-7-19-51)58-38-32-55(33-39-58)52-20-8-4-9-21-52/h3-50H,1-2H3.

What are the key properties of 2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine?

2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine has a molecular weight of 995.28 g/mol, XLogP of 20.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine is sourced from PubChem (CID 58084629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).