N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine

C56H51N — CID 168722400

About N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine

N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine (PubChem CID 168722400) has the molecular formula C56H51N and a molecular weight of 738.03 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine
• PubChem CID: 168722400
• Molecular Formula: C56H51N
• Molecular Weight: 738.03 g/mol
• Exact Mass: 737.40
• IUPAC Name: N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine
• SMILES: CC1(C)c2ccccc2-c2cccc(N(c3ccc4c(c3)-c3ccccc3C43CC4CCC3C4)c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c21
• InChI: InChI=1S/C56H51N/c1-54(2)47-14-6-3-11-42(47)45-13-9-17-52(53(45)54)57(39-21-23-49-46(30-39)43-12-4-7-15-48(43)55(49)32-33-18-19-36(55)25-33)40-20-22-44-41-10-5-8-16-50(41)56(51(44)31-40)37-26-34-24-35(28-37)29-38(56)27-34/h3-17,20-23,30-31,33-38H,18-19,24-29,32H2,1-2H3
• InChIKey: CABKNBVPBLUOJZ-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.03
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine?

The IUPAC name of N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine (CID 168722400) is N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine is CC1(C)c2ccccc2-c2cccc(N(c3ccc4c(c3)-c3ccccc3C43CC4CCC3C4)c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c21.

What is the InChIKey of N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine?

The InChIKey is CABKNBVPBLUOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51N/c1-54(2)47-14-6-3-11-42(47)45-13-9-17-52(53(45)54)57(39-21-23-49-46(30-39)43-12-4-7-15-48(43)55(49)32-33-18-19-36(55)25-33)40-20-22-44-41-10-5-8-16-50(41)56(51(44)31-40)37-26-34-24-35(28-37)29-38(56)27-34/h3-17,20-23,30-31,33-38H,18-19,24-29,32H2,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine?

N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine has a molecular weight of 738.03 g/mol, XLogP of 14.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 168722400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).