2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine

C61H53N — CID 161062605

About 2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine

2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 161062605) has the molecular formula C61H53N and a molecular weight of 801.11 g/mol. Its IUPAC name is 2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 161062605
• Molecular Formula: C61H53N
• Molecular Weight: 801.11 g/mol
• Exact Mass: 800.42
• IUPAC Name: 2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine
• SMILES: [2H]C1(c2ccc(-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5ccc(C(C)(C)C)cc54)cc3)cc2)CCCC1
• InChI: InChI=1S/C61H53N/c1-59(2,3)43-28-33-51-48-17-9-12-20-54(48)61(57(51)36-43)55-21-13-10-18-49(55)52-35-32-46(38-58(52)61)62(45-31-34-50-47-16-8-11-19-53(47)60(4,5)56(50)37-45)44-29-26-42(27-30-44)41-24-22-40(23-25-41)39-14-6-7-15-39/h8-13,16-39H,6-7,14-15H2,1-5H3/i39D
• InChIKey: MYJHKARYSCMDKC-XROWWNTBSA-N
• XLogP: 16.43
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.11
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine (CID 161062605) is 2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine.

What is the SMILES notation for 2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine?

The canonical SMILES for 2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine is [2H]C1(c2ccc(-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5ccc(C(C)(C)C)cc54)cc3)cc2)CCCC1.

What is the InChIKey of 2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is MYJHKARYSCMDKC-XROWWNTBSA-N. The full InChI is InChI=1S/C61H53N/c1-59(2,3)43-28-33-51-48-17-9-12-20-54(48)61(57(51)36-43)55-21-13-10-18-49(55)52-35-32-46(38-58(52)61)62(45-31-34-50-47-16-8-11-19-53(47)60(4,5)56(50)37-45)44-29-26-42(27-30-44)41-24-22-40(23-25-41)39-14-6-7-15-39/h8-13,16-39H,6-7,14-15H2,1-5H3/i39D.

What are the key properties of 2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine?

2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 801.11 g/mol, XLogP of 16.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 161062605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).