N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline

C62H43NO2 — CID 167176994

About N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline

N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline (PubChem CID 167176994) has the molecular formula C62H43NO2 and a molecular weight of 834.03 g/mol. Its IUPAC name is N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline.

Molecular Properties

• Compound Name: N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline
• PubChem CID: 167176994
• Molecular Formula: C62H43NO2
• Molecular Weight: 834.03 g/mol
• Exact Mass: 833.33
• IUPAC Name: N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline
• SMILES: C=C/C=C\C1=C(C)C2(c3ccccc3O1)c1ccccc1-c1ccc(-c3cccc(N(c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)c4cccc(-c5ccccc5)c4)c3)cc12
• InChI: InChI=1S/C62H43NO2/c1-3-4-26-58-41(2)62(56-25-11-13-28-60(56)64-58)55-24-10-8-22-51(55)52-35-31-46(39-57(52)62)45-19-15-21-50(38-45)63(49-20-14-18-44(37-49)42-16-6-5-7-17-42)48-33-29-43(30-34-48)47-32-36-54-53-23-9-12-27-59(53)65-61(54)40-47/h3-40H,1H2,2H3/b26-4-
• InChIKey: UORNSMZAKYWHNW-USTVTTKFSA-N
• XLogP: 16.78
• TPSA: 25.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.03
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline?

The IUPAC name of N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline (CID 167176994) is N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline.

What is the SMILES notation for N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline?

The canonical SMILES for N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline is C=C/C=C\C1=C(C)C2(c3ccccc3O1)c1ccccc1-c1ccc(-c3cccc(N(c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)c4cccc(-c5ccccc5)c4)c3)cc12.

What is the InChIKey of N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline?

The InChIKey is UORNSMZAKYWHNW-USTVTTKFSA-N. The full InChI is InChI=1S/C62H43NO2/c1-3-4-26-58-41(2)62(56-25-11-13-28-60(56)64-58)55-24-10-8-22-51(55)52-35-31-46(39-57(52)62)45-19-15-21-50(38-45)63(49-20-14-18-44(37-49)42-16-6-5-7-17-42)48-33-29-43(30-34-48)47-32-36-54-53-23-9-12-27-59(53)65-61(54)40-47/h3-40H,1H2,2H3/b26-4-.

What are the key properties of N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline?

N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline has a molecular weight of 834.03 g/mol, XLogP of 16.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)-3-phenylaniline is sourced from PubChem (CID 167176994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).