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

C58H55N — CID 176595101

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

N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-4'-amine (PubChem CID 176595101) has the molecular formula C58H55N and a molecular weight of 766.09 g/mol. Its IUPAC name is N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-4'-amine.

Molecular Properties

• Compound Name: N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-4'-amine
• PubChem CID: 176595101
• Molecular Formula: C58H55N
• Molecular Weight: 766.09 g/mol
• Exact Mass: 765.43
• IUPAC Name: N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-4'-amine
• SMILES: CC1(C)CCC(C)(C)c2c(N(c3ccc(-c4ccc(-c5cccc6ccccc56)cc4)cc3)c3cccc4c3-c3ccccc3C43C4CC5CC(C4)CC3C5)cccc21
• InChI: InChI=1S/C58H55N/c1-56(2)30-31-57(3,4)55-51(56)19-11-21-53(55)59(45-28-26-40(27-29-45)39-22-24-42(25-23-39)47-16-9-13-41-12-5-6-14-46(41)47)52-20-10-18-50-54(52)48-15-7-8-17-49(48)58(50)43-33-37-32-38(35-43)36-44(58)34-37/h5-29,37-38,43-44H,30-36H2,1-4H3
• InChIKey: QDOGLMIUYWDIOH-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.09
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-4'-amine (CID 176595101) is N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-4'-amine.

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

The canonical SMILES for N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-4'-amine is CC1(C)CCC(C)(C)c2c(N(c3ccc(-c4ccc(-c5cccc6ccccc56)cc4)cc3)c3cccc4c3-c3ccccc3C43C4CC5CC(C4)CC3C5)cccc21.

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

The InChIKey is QDOGLMIUYWDIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N/c1-56(2)30-31-57(3,4)55-51(56)19-11-21-53(55)59(45-28-26-40(27-29-45)39-22-24-42(25-23-39)47-16-9-13-41-12-5-6-14-46(41)47)52-20-10-18-50-54(52)48-15-7-8-17-49(48)58(50)43-33-37-32-38(35-43)36-44(58)34-37/h5-29,37-38,43-44H,30-36H2,1-4H3.

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

N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-4'-amine has a molecular weight of 766.09 g/mol, XLogP of 15.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-4'-amine is sourced from PubChem (CID 176595101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).