3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine

C58H42N2 — CID 168791521

About 3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine

3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine (PubChem CID 168791521) has the molecular formula C58H42N2 and a molecular weight of 772.02 g/mol. Its IUPAC name is 3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine.

Molecular Properties

• Compound Name: 3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine
• PubChem CID: 168791521
• Molecular Formula: C58H42N2
• Molecular Weight: 772.02 g/mol
• Exact Mass: 771.37
• IUPAC Name: 3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3cc(N(c4ccccc4)c4ccc5c(c4)-c4ccccc4C5(C)C)ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C58H42N2/c1-57(2)51-27-15-12-24-45(51)48-36-43(30-33-52(48)57)60(41-22-10-5-11-23-41)44-32-35-56-50(38-44)47-26-14-17-29-54(47)58(56)53-28-16-13-25-46(53)49-37-42(31-34-55(49)58)59(39-18-6-3-7-19-39)40-20-8-4-9-21-40/h3-38H,1-2H3/i3D,6D,7D,18D,19D
• InChIKey: SVGNIMIDLOFFID-NDEWOLMUSA-N
• XLogP: 15.28
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.02
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine?

The IUPAC name of 3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine (CID 168791521) is 3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine.

What is the SMILES notation for 3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine?

The canonical SMILES for 3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine is [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3cc(N(c4ccccc4)c4ccc5c(c4)-c4ccccc4C5(C)C)ccc32)c([2H])c1[2H].

What is the InChIKey of 3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine?

The InChIKey is SVGNIMIDLOFFID-NDEWOLMUSA-N. The full InChI is InChI=1S/C58H42N2/c1-57(2)51-27-15-12-24-45(51)48-36-43(30-33-52(48)57)60(41-22-10-5-11-23-41)44-32-35-56-50(38-44)47-26-14-17-29-54(47)58(56)53-28-16-13-25-46(53)49-37-42(31-34-55(49)58)59(39-18-6-3-7-19-39)40-20-8-4-9-21-40/h3-38H,1-2H3/i3D,6D,7D,18D,19D.

What are the key properties of 3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine?

3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine has a molecular weight of 772.02 g/mol, XLogP of 15.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(9,9-dimethylfluoren-3-yl)-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine is sourced from PubChem (CID 168791521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).