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

C42H45N — CID 176595499

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

N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-3'-amine (PubChem CID 176595499) has the molecular formula C42H45N and a molecular weight of 563.83 g/mol. Its IUPAC name is N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-3'-amine.

Molecular Properties

• Compound Name: N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
• PubChem CID: 176595499
• Molecular Formula: C42H45N
• Molecular Weight: 563.83 g/mol
• Exact Mass: 563.36
• IUPAC Name: N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N(c3ccccc3)c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)ccc21
• InChI: InChI=1S/C42H45N/c1-40(2)18-19-41(3,4)39-26-33(15-17-38(39)40)43(31-10-6-5-7-11-31)32-14-16-37-35(25-32)34-12-8-9-13-36(34)42(37)29-21-27-20-28(23-29)24-30(42)22-27/h5-17,25-30H,18-24H2,1-4H3
• InChIKey: ISVLKTPYAZUEAH-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.83
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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'-fluorene]-3'-amine?

The IUPAC name of N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-3'-amine (CID 176595499) is N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-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'-fluorene]-3'-amine?

The canonical SMILES for N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-3'-amine is CC1(C)CCC(C)(C)c2cc(N(c3ccccc3)c3ccc4c(c3)-c3ccccc3C43C4CC5CC(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'-fluorene]-3'-amine?

The InChIKey is ISVLKTPYAZUEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N/c1-40(2)18-19-41(3,4)39-26-33(15-17-38(39)40)43(31-10-6-5-7-11-31)32-14-16-37-35(25-32)34-12-8-9-13-36(34)42(37)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'-fluorene]-3'-amine?

N-phenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-3'-amine has a molecular weight of 563.83 g/mol, XLogP of 11.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 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'-fluorene]-3'-amine is sourced from PubChem (CID 176595499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).