N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine

C42H45NO — CID 176595278

About N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine

N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine (PubChem CID 176595278) has the molecular formula C42H45NO and a molecular weight of 579.83 g/mol. Its IUPAC name is N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine.

Molecular Properties

• Compound Name: N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine
• PubChem CID: 176595278
• Molecular Formula: C42H45NO
• Molecular Weight: 579.83 g/mol
• Exact Mass: 579.35
• IUPAC Name: N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine
• SMILES: CC1(C)CCC(C)(C)c2c(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3C43C4CC5CC(C4)CC3C5)cccc21
• InChI: InChI=1S/C42H45NO/c1-40(2)19-20-41(3,4)39-35(40)14-10-15-36(39)43(31-11-6-5-7-12-31)32-17-18-34-38(26-32)44-37-16-9-8-13-33(37)42(34)29-22-27-21-28(24-29)25-30(42)23-27/h5-18,26-30H,19-25H2,1-4H3
• InChIKey: RFXTWSXADBVLHK-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.83
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine?

The IUPAC name of N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine (CID 176595278) is N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine.

What is the SMILES notation for N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine?

The canonical SMILES for N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine is CC1(C)CCC(C)(C)c2c(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3C43C4CC5CC(C4)CC3C5)cccc21.

What is the InChIKey of N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine?

The InChIKey is RFXTWSXADBVLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45NO/c1-40(2)19-20-41(3,4)39-35(40)14-10-15-36(39)43(31-11-6-5-7-12-31)32-17-18-34-38(26-32)44-37-16-9-8-13-33(37)42(34)29-22-27-21-28(24-29)25-30(42)23-27/h5-18,26-30H,19-25H2,1-4H3.

What are the key properties of N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine?

N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine has a molecular weight of 579.83 g/mol, XLogP of 11.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-xanthene]-3'-amine is sourced from PubChem (CID 176595278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).