N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine

C48H47NS — CID 176594932

About N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine

N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine (PubChem CID 176594932) has the molecular formula C48H47NS and a molecular weight of 669.98 g/mol. Its IUPAC name is N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine.

Molecular Properties

• Compound Name: N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine
• PubChem CID: 176594932
• Molecular Formula: C48H47NS
• Molecular Weight: 669.98 g/mol
• Exact Mass: 669.34
• IUPAC Name: N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine
• SMILES: CC1(C)CCC(C)(C)c2c(N(c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3cccc4sc5ccccc5c34)cccc21
• InChI: InChI=1S/C48H47NS/c1-46(2)21-22-47(3,4)45-38(46)14-9-16-41(45)49(40-15-10-18-43-44(40)36-12-6-8-17-42(36)50-43)33-19-20-35-34-11-5-7-13-37(34)48(39(35)28-33)31-24-29-23-30(26-31)27-32(48)25-29/h5-20,28-32H,21-27H2,1-4H3
• InChIKey: NZPLJXJIONREHJ-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.98
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine?

The IUPAC name of N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine (CID 176594932) is N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine.

What is the SMILES notation for N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine?

The canonical SMILES for N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine is CC1(C)CCC(C)(C)c2c(N(c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3cccc4sc5ccccc5c34)cccc21.

What is the InChIKey of N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine?

The InChIKey is NZPLJXJIONREHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47NS/c1-46(2)21-22-47(3,4)45-38(46)14-9-16-41(45)49(40-15-10-18-43-44(40)36-12-6-8-17-42(36)50-43)33-19-20-35-34-11-5-7-13-37(34)48(39(35)28-33)31-24-29-23-30(26-31)27-32(48)25-29/h5-20,28-32H,21-27H2,1-4H3.

What are the key properties of N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine?

N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine has a molecular weight of 669.98 g/mol, XLogP of 13.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-spiro[adamantane-2,9'-fluorene]-2'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzothiophen-1-amine is sourced from PubChem (CID 176594932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).