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

C58H42N2 — CID 168791512

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

2-N-(9,9-dimethylfluoren-3-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine (PubChem CID 168791512) has the molecular formula C58H42N2 and a molecular weight of 772.02 g/mol. Its IUPAC name is 2-N-(9,9-dimethylfluoren-3-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine.

Molecular Properties

• Compound Name: 2-N-(9,9-dimethylfluoren-3-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
• PubChem CID: 168791512
• Molecular Formula: C58H42N2
• Molecular Weight: 772.02 g/mol
• Exact Mass: 771.37
• IUPAC Name: 2-N-(9,9-dimethylfluoren-3-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(N(c5ccccc5)c5ccc6c(c5)-c5ccccc5C6(C)C)cc42)c2ccccc2-3)c([2H])c1[2H]
• InChI: InChI=1S/C58H42N2/c1-57(2)51-27-15-12-26-47(51)50-36-42(32-35-52(50)57)60(41-22-10-5-11-23-41)44-31-34-49-46-25-14-17-29-54(46)58(56(49)38-44)53-28-16-13-24-45(53)48-33-30-43(37-55(48)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: SPLMMUWDIOUQCU-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 2-N-(9,9-dimethylfluoren-3-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?

The IUPAC name of 2-N-(9,9-dimethylfluoren-3-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine (CID 168791512) is 2-N-(9,9-dimethylfluoren-3-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine.

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

The canonical SMILES for 2-N-(9,9-dimethylfluoren-3-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine is [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(N(c5ccccc5)c5ccc6c(c5)-c5ccccc5C6(C)C)cc42)c2ccccc2-3)c([2H])c1[2H].

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

The InChIKey is SPLMMUWDIOUQCU-NDEWOLMUSA-N. The full InChI is InChI=1S/C58H42N2/c1-57(2)51-27-15-12-26-47(51)50-36-42(32-35-52(50)57)60(41-22-10-5-11-23-41)44-31-34-49-46-25-14-17-29-54(46)58(56(49)38-44)53-28-16-13-24-45(53)48-33-30-43(37-55(48)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 2-N-(9,9-dimethylfluoren-3-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine?

2-N-(9,9-dimethylfluoren-3-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-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 2-N-(9,9-dimethylfluoren-3-yl)-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N,2-N'-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine is sourced from PubChem (CID 168791512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).