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

C48H47NS — CID 176595520

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

N-spiro[adamantane-2,9'-fluorene]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine (PubChem CID 176595520) has the molecular formula C48H47NS and a molecular weight of 669.98 g/mol. Its IUPAC name is N-spiro[adamantane-2,9'-fluorene]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine.

Molecular Properties

• Compound Name: N-spiro[adamantane-2,9'-fluorene]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine
• PubChem CID: 176595520
• Molecular Formula: C48H47NS
• Molecular Weight: 669.98 g/mol
• Exact Mass: 669.34
• IUPAC Name: N-spiro[adamantane-2,9'-fluorene]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N(c3ccc4sc5ccccc5c4c3)c3cccc4c3C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)ccc21
• InChI: InChI=1S/C48H47NS/c1-46(2)20-21-47(3,4)41-28-34(16-18-40(41)46)49(33-17-19-44-38(27-33)36-11-6-8-15-43(36)50-44)42-14-9-12-37-35-10-5-7-13-39(35)48(45(37)42)31-23-29-22-30(25-31)26-32(48)24-29/h5-19,27-32H,20-26H2,1-4H3
• InChIKey: ZSAKLUFVFPVYKA-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]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine?

The IUPAC name of N-spiro[adamantane-2,9'-fluorene]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine (CID 176595520) is N-spiro[adamantane-2,9'-fluorene]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine.

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

The canonical SMILES for N-spiro[adamantane-2,9'-fluorene]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccc4sc5ccccc5c4c3)c3cccc4c3C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)ccc21.

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

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

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

N-spiro[adamantane-2,9'-fluorene]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-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]-1'-yl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine is sourced from PubChem (CID 176595520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).