N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline

C47H35F2N — CID 90264079

About N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline

N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline (PubChem CID 90264079) has the molecular formula C47H35F2N and a molecular weight of 655.82 g/mol. Its IUPAC name is N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline.

Molecular Properties

• Compound Name: N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline
• PubChem CID: 90264079
• Molecular Formula: C47H35F2N
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.30
• IUPAC Name: N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(N(c2cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc(-c3ccccc3)c2F)C(C)(C)C)c(F)c1[2H]
• InChI: InChI=1S/C47H35F2N/c1-46(2,3)50(42-27-14-13-26-41(42)48)43-29-31(28-36(45(43)49)30-16-5-4-6-17-30)32-21-15-25-40-44(32)35-20-9-12-24-39(35)47(40)37-22-10-7-18-33(37)34-19-8-11-23-38(34)47/h4-29H,1-3H3/i13D,14D,26D,27D
• InChIKey: CLLWARVPQZWAST-DVGWHONJSA-N
• XLogP: 12.58
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline?

The IUPAC name of N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline (CID 90264079) is N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline.

What is the SMILES notation for N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline?

The canonical SMILES for N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline is [2H]c1c([2H])c([2H])c(N(c2cc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc(-c3ccccc3)c2F)C(C)(C)C)c(F)c1[2H].

What is the InChIKey of N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline?

The InChIKey is CLLWARVPQZWAST-DVGWHONJSA-N. The full InChI is InChI=1S/C47H35F2N/c1-46(2,3)50(42-27-14-13-26-41(42)48)43-29-31(28-36(45(43)49)30-16-5-4-6-17-30)32-21-15-25-40-44(32)35-20-9-12-24-39(35)47(40)37-22-10-7-18-33(37)34-19-8-11-23-38(34)47/h4-29H,1-3H3/i13D,14D,26D,27D.

What are the key properties of N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline?

N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline has a molecular weight of 655.82 g/mol, XLogP of 12.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2,3,4,5-tetradeuterio-6-fluoro-N-[2-fluoro-3-phenyl-5-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline is sourced from PubChem (CID 90264079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).