N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine

C52H47N — CID 168722690

About N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine

N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine (PubChem CID 168722690) has the molecular formula C52H47N and a molecular weight of 685.96 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine
• PubChem CID: 168722690
• Molecular Formula: C52H47N
• Molecular Weight: 685.96 g/mol
• Exact Mass: 685.37
• IUPAC Name: N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine
• SMILES: c1ccc2c(c1)-c1ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CCC5CC(C4)CC3C5)c3cccc4ccccc34)cc1C21CC2CCC1C2
• InChI: InChI=1S/C52H47N/c1-2-10-41-35(8-1)9-7-15-50(41)53(40-20-22-44-42-11-3-5-13-46(42)51(49(44)30-40)31-33-17-18-36(51)26-33)39-21-23-48-45(29-39)43-12-4-6-14-47(43)52(48)37-19-16-32-24-34(27-37)28-38(52)25-32/h1-15,20-23,29-30,32-34,36-38H,16-19,24-28,31H2
• InChIKey: SQOMMARJZMVVKX-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.96
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine?

The IUPAC name of N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine (CID 168722690) is N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine.

What is the SMILES notation for N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine?

The canonical SMILES for N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine is c1ccc2c(c1)-c1ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CCC5CC(C4)CC3C5)c3cccc4ccccc34)cc1C21CC2CCC1C2.

What is the InChIKey of N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine?

The InChIKey is SQOMMARJZMVVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47N/c1-2-10-41-35(8-1)9-7-15-50(41)53(40-20-22-44-42-11-3-5-13-46(42)51(49(44)30-40)31-33-17-18-36(51)26-33)39-21-23-48-45(29-39)43-12-4-6-14-47(43)52(48)37-19-16-32-24-34(27-37)28-38(52)25-32/h1-15,20-23,29-30,32-34,36-38H,16-19,24-28,31H2.

What are the key properties of N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine?

N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine has a molecular weight of 685.96 g/mol, XLogP of 13.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine is sourced from PubChem (CID 168722690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).