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

C54H53N — CID 176595545

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

N-(4-phenylphenyl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine (PubChem CID 176595545) has the molecular formula C54H53N and a molecular weight of 716.02 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine.

Molecular Properties

• Compound Name: N-(4-phenylphenyl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
• PubChem CID: 176595545
• Molecular Formula: C54H53N
• Molecular Weight: 716.02 g/mol
• Exact Mass: 715.42
• IUPAC Name: N-(4-phenylphenyl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4-c4ccccc4C54C5CC6CC(C5)CC4C6)cc3)ccc21
• InChI: InChI=1S/C54H53N/c1-52(2)27-28-53(3,4)49-34-40(21-26-47(49)52)39-19-24-44(25-20-39)55(43-22-17-38(18-23-43)37-11-6-5-7-12-37)50-16-10-15-48-51(50)45-13-8-9-14-46(45)54(48)41-30-35-29-36(32-41)33-42(54)31-35/h5-26,34-36,41-42H,27-33H2,1-4H3
• InChIKey: MROGDQDVRIVRMA-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.02
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of N-(4-phenylphenyl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine (CID 176595545) is N-(4-phenylphenyl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine.

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

The canonical SMILES for N-(4-phenylphenyl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine is CC1(C)CCC(C)(C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4-c4ccccc4C54C5CC6CC(C5)CC4C6)cc3)ccc21.

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

The InChIKey is MROGDQDVRIVRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53N/c1-52(2)27-28-53(3,4)49-34-40(21-26-47(49)52)39-19-24-44(25-20-39)55(43-22-17-38(18-23-43)37-11-6-5-7-12-37)50-16-10-15-48-51(50)45-13-8-9-14-46(45)54(48)41-30-35-29-36(32-41)33-42(54)31-35/h5-26,34-36,41-42H,27-33H2,1-4H3.

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

N-(4-phenylphenyl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine has a molecular weight of 716.02 g/mol, XLogP of 14.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenylphenyl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine is sourced from PubChem (CID 176595545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).