N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine

C54H51NOS — CID 176595013

About N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine

N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine (PubChem CID 176595013) has the molecular formula C54H51NOS and a molecular weight of 762.08 g/mol. Its IUPAC name is N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine.

Molecular Properties

• Compound Name: N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine
• PubChem CID: 176595013
• Molecular Formula: C54H51NOS
• Molecular Weight: 762.08 g/mol
• Exact Mass: 761.37
• IUPAC Name: N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine
• SMILES: CC1(C)CCC(C)(C)c2c(N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6S5)C5CC6CC(C5)CC4C6)cc3)c3cccc4oc5ccccc5c34)cccc21
• InChI: InChI=1S/C54H51NOS/c1-52(2)25-26-53(3,4)51-42(52)13-9-15-45(51)55(44-14-10-17-47-50(44)40-11-5-7-16-46(40)56-47)39-22-19-35(20-23-39)36-21-24-49-43(32-36)54(41-12-6-8-18-48(41)57-49)37-28-33-27-34(30-37)31-38(54)29-33/h5-24,32-34,37-38H,25-31H2,1-4H3
• InChIKey: XJFJBLQGJXPNDS-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.08
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine?

The IUPAC name of N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine (CID 176595013) is N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine.

What is the SMILES notation for N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine?

The canonical SMILES for N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine is CC1(C)CCC(C)(C)c2c(N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6S5)C5CC6CC(C5)CC4C6)cc3)c3cccc4oc5ccccc5c34)cccc21.

What is the InChIKey of N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine?

The InChIKey is XJFJBLQGJXPNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51NOS/c1-52(2)25-26-53(3,4)51-42(52)13-9-15-45(51)55(44-14-10-17-47-50(44)40-11-5-7-16-46(40)56-47)39-22-19-35(20-23-39)36-21-24-49-43(32-36)54(41-12-6-8-18-48(41)57-49)37-28-33-27-34(30-37)31-38(54)29-33/h5-24,32-34,37-38H,25-31H2,1-4H3.

What are the key properties of N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine?

N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine has a molecular weight of 762.08 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-spiro[adamantane-2,9'-thioxanthene]-2'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)dibenzofuran-1-amine is sourced from PubChem (CID 176595013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).