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

C42H45NO — CID 176594862

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

N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine (PubChem CID 176594862) 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-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine.

Molecular Properties

• Compound Name: N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine
• PubChem CID: 176594862
• 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-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3C43C4CC5CC(C4)CC3C5)ccc21
• InChI: InChI=1S/C42H45NO/c1-40(2)18-19-41(3,4)37-25-32(14-16-34(37)40)43(31-10-6-5-7-11-31)33-15-17-36-39(26-33)44-38-13-9-8-12-35(38)42(36)29-21-27-20-28(23-29)24-30(42)22-27/h5-17,25-30H,18-24H2,1-4H3
• InChIKey: RRDFHRLSLIAUKH-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-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine?

The IUPAC name of N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine (CID 176594862) is N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine?

The canonical SMILES for N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3C43C4CC5CC(C4)CC3C5)ccc21.

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

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

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

N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-2-yl)spiro[adamantane-2,9'-xanthene]-3'-amine is sourced from PubChem (CID 176594862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).