2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile

C63H40N4 — CID 140827092

About 2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile

2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile (PubChem CID 140827092) has the molecular formula C63H40N4 and a molecular weight of 853.04 g/mol. Its IUPAC name is 2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile
• PubChem CID: 140827092
• Molecular Formula: C63H40N4
• Molecular Weight: 853.04 g/mol
• Exact Mass: 852.33
• IUPAC Name: 2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)C1(c3cc(C#N)ccc3-2)c2ccccc2N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)cc21
• InChI: InChI=1S/C63H40N4/c1-65-50-30-34-56-55-33-26-43(42-64)36-58(55)63(59(56)41-50)57-24-14-15-25-61(57)67(52-22-12-5-13-23-52)62-35-29-47(40-60(62)63)46-27-31-53(32-28-46)66(51-20-10-4-11-21-51)54-38-48(44-16-6-2-7-17-44)37-49(39-54)45-18-8-3-9-19-45/h2-41H
• InChIKey: APJTZFYBHMBFFK-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile?

The IUPAC name of 2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile (CID 140827092) is 2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile.

What is the SMILES notation for 2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile?

The canonical SMILES for 2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile is [C-]#[N+]c1ccc2c(c1)C1(c3cc(C#N)ccc3-2)c2ccccc2N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)cc21.

What is the InChIKey of 2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile?

The InChIKey is APJTZFYBHMBFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4/c1-65-50-30-34-56-55-33-26-43(42-64)36-58(55)63(59(56)41-50)57-24-14-15-25-61(57)67(52-22-12-5-13-23-52)62-35-29-47(40-60(62)63)46-27-31-53(32-28-46)66(51-20-10-4-11-21-51)54-38-48(44-16-6-2-7-17-44)37-49(39-54)45-18-8-3-9-19-45/h2-41H.

What are the key properties of 2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile?

2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile has a molecular weight of 853.04 g/mol, XLogP of 16.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 140827092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).