N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine

C52H47N — CID 168723100

About N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine

N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine (PubChem CID 168723100) has the molecular formula C52H47N and a molecular weight of 685.96 g/mol. Its IUPAC name is N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine.

Molecular Properties

• Compound Name: N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine
• PubChem CID: 168723100
• Molecular Formula: C52H47N
• Molecular Weight: 685.96 g/mol
• Exact Mass: 685.37
• IUPAC Name: N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine
• SMILES: c1ccc(-c2cccc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3ccc4c(c3)C3(CCCCC3)c3ccccc3-4)c2)cc1
• InChI: InChI=1S/C52H47N/c1-3-12-36(13-4-1)37-14-11-15-40(31-37)53(42-20-22-45-43-16-5-7-18-47(43)51(50(45)33-42)24-9-2-10-25-51)41-21-23-49-46(32-41)44-17-6-8-19-48(44)52(49)38-27-34-26-35(29-38)30-39(52)28-34/h1,3-8,11-23,31-35,38-39H,2,9-10,24-30H2
• InChIKey: RTBYURLFLHPFQF-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.96
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine?

The IUPAC name of N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine (CID 168723100) is N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine.

What is the SMILES notation for N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine?

The canonical SMILES for N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine is c1ccc(-c2cccc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3ccc4c(c3)C3(CCCCC3)c3ccccc3-4)c2)cc1.

What is the InChIKey of N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine?

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

What are the key properties of N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine?

N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine has a molecular weight of 685.96 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine is sourced from PubChem (CID 168723100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).