but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

C53H43N — CID 144590575

About but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 144590575) has the molecular formula C53H43N and a molecular weight of 693.93 g/mol. Its IUPAC name is but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

• Compound Name: but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
• PubChem CID: 144590575
• Molecular Formula: C53H43N
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.34
• IUPAC Name: but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
• SMILES: C1=CC(c2cccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)=CCC1.CC=CC
• InChI: InChI=1S/C49H35N.C4H8/c1-3-15-34(16-4-1)36-19-13-21-38(31-36)50(39-22-14-20-37(32-39)35-17-5-2-6-18-35)40-29-30-44-43-25-9-12-28-47(43)49(48(44)33-40)45-26-10-7-23-41(45)42-24-8-11-27-46(42)49;1-3-4-2/h1,3-5,7-33H,2,6H2;3-4H,1-2H3
• InChIKey: CVFHMSKCGHYUPP-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?

The IUPAC name of but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 144590575) is but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.

What is the SMILES notation for but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?

The canonical SMILES for but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is C1=CC(c2cccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)=CCC1.CC=CC.

What is the InChIKey of but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?

The InChIKey is CVFHMSKCGHYUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N.C4H8/c1-3-15-34(16-4-1)36-19-13-21-38(31-36)50(39-22-14-20-37(32-39)35-17-5-2-6-18-35)40-29-30-44-43-25-9-12-28-47(43)49(48(44)33-40)45-26-10-7-23-41(45)42-24-8-11-27-46(42)49;1-3-4-2/h1,3-5,7-33H,2,6H2;3-4H,1-2H3.

What are the key properties of but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?

but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 693.93 g/mol, XLogP of 14.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-ene;N-(3-cyclohexa-1,5-dien-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 144590575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).