N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine

C79H51N3 — CID 167353115

About N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine

N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine (PubChem CID 167353115) has the molecular formula C79H51N3 and a molecular weight of 1042.30 g/mol. Its IUPAC name is N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine.

Molecular Properties

• Compound Name: N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine
• PubChem CID: 167353115
• Molecular Formula: C79H51N3
• Molecular Weight: 1042.30 g/mol
• Exact Mass: 1041.41
• IUPAC Name: N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine
• SMILES: c1ccc(-c2nn3c(-c4ccccc4)cc4cc(N(c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)ccc4c3c2-c2ccccc2)cc1
• InChI: InChI=1S/C79H51N3/c1-6-26-52(27-7-1)72-51-55-50-58(48-49-59(55)77-73(53-28-8-2-9-29-53)76(80-82(72)77)54-30-10-3-11-31-54)81(70-46-24-44-68-74(70)62-38-18-22-42-66(62)78(68,56-32-12-4-13-33-56)57-34-14-5-15-35-57)71-47-25-45-69-75(71)63-39-19-23-43-67(63)79(69)64-40-20-16-36-60(64)61-37-17-21-41-65(61)79/h1-51H
• InChIKey: CNYWBTSYSFMVDR-UHFFFAOYSA-N
• XLogP: 19.66
• TPSA: 20.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.30
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine?

The IUPAC name of N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine (CID 167353115) is N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine.

What is the SMILES notation for N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine?

The canonical SMILES for N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine is c1ccc(-c2nn3c(-c4ccccc4)cc4cc(N(c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)ccc4c3c2-c2ccccc2)cc1.

What is the InChIKey of N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine?

The InChIKey is CNYWBTSYSFMVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H51N3/c1-6-26-52(27-7-1)72-51-55-50-58(48-49-59(55)77-73(53-28-8-2-9-29-53)76(80-82(72)77)54-30-10-3-11-31-54)81(70-46-24-44-68-74(70)62-38-18-22-42-66(62)78(68,56-32-12-4-13-33-56)57-34-14-5-15-35-57)71-47-25-45-69-75(71)63-39-19-23-43-67(63)79(69)64-40-20-16-36-60(64)61-37-17-21-41-65(61)79/h1-51H.

What are the key properties of N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine?

N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine has a molecular weight of 1042.30 g/mol, XLogP of 19.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine is sourced from PubChem (CID 167353115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).