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

C54H51NOS — CID 176595326

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

N-(4-spiro[adamantane-2,9'-xanthene]-4'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine (PubChem CID 176595326) has the molecular formula C54H51NOS and a molecular weight of 762.08 g/mol. Its IUPAC name is N-(4-spiro[adamantane-2,9'-xanthene]-4'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine.

Molecular Properties

• Compound Name: N-(4-spiro[adamantane-2,9'-xanthene]-4'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine
• PubChem CID: 176595326
• Molecular Formula: C54H51NOS
• Molecular Weight: 762.08 g/mol
• Exact Mass: 761.37
• IUPAC Name: N-(4-spiro[adamantane-2,9'-xanthene]-4'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4cccc5c4Oc4ccccc4C54C5CC6CC(C5)CC4C6)cc3)c3ccc4sc5ccccc5c4c3)ccc21
• InChI: InChI=1S/C54H51NOS/c1-52(2)24-25-53(3,4)47-32-40(20-22-44(47)52)55(39-21-23-50-43(31-39)42-10-5-8-15-49(42)57-50)38-18-16-35(17-19-38)41-11-9-13-46-51(41)56-48-14-7-6-12-45(48)54(46)36-27-33-26-34(29-36)30-37(54)28-33/h5-23,31-34,36-37H,24-30H2,1-4H3
• InChIKey: XZEVUGCJFDIQBG-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 12.47 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	15.39
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'-xanthene]-4'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine?

The IUPAC name of N-(4-spiro[adamantane-2,9'-xanthene]-4'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine (CID 176595326) is N-(4-spiro[adamantane-2,9'-xanthene]-4'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine.

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

The canonical SMILES for N-(4-spiro[adamantane-2,9'-xanthene]-4'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccc(-c4cccc5c4Oc4ccccc4C54C5CC6CC(C5)CC4C6)cc3)c3ccc4sc5ccccc5c4c3)ccc21.

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

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

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

N-(4-spiro[adamantane-2,9'-xanthene]-4'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine has a molecular weight of 762.08 g/mol, XLogP of 15.39, 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'-xanthene]-4'-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-2-amine is sourced from PubChem (CID 176595326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).