N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine

C65H43N2O+ — CID 123537295

About N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine

N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine (PubChem CID 123537295) has the molecular formula C65H43N2O+ and a molecular weight of 868.07 g/mol. Its IUPAC name is N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine.

Molecular Properties

• Compound Name: N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine
• PubChem CID: 123537295
• Molecular Formula: C65H43N2O+
• Molecular Weight: 868.07 g/mol
• Exact Mass: 867.34
• IUPAC Name: N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine
• SMILES: C1=C[N+](c2ccccc2)(c2ccc(-c3ccccc3)cc2)C2=C1C1(c3ccccc3-c3c1ccc1c3oc3ccccc31)c1cccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)c12
• InChI: InChI=1S/C65H43N2O/c1-5-18-44(19-6-1)46-32-36-49(37-33-46)66(48-22-9-3-10-23-48)59-30-17-29-56-62(59)63-58(42-43-67(63,50-24-11-4-12-25-50)51-38-34-47(35-39-51)45-20-7-2-8-21-45)65(56)55-28-15-13-27-54(55)61-57(65)41-40-53-52-26-14-16-31-60(52)68-64(53)61/h1-43H/q+1
• InChIKey: RRQWGTBGVBZHIB-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.07
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine?

The IUPAC name of N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine (CID 123537295) is N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine.

What is the SMILES notation for N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine?

The canonical SMILES for N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine is C1=C[N+](c2ccccc2)(c2ccc(-c3ccccc3)cc2)C2=C1C1(c3ccccc3-c3c1ccc1c3oc3ccccc31)c1cccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)c12.

What is the InChIKey of N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine?

The InChIKey is RRQWGTBGVBZHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H43N2O/c1-5-18-44(19-6-1)46-32-36-49(37-33-46)66(48-22-9-3-10-23-48)59-30-17-29-56-62(59)63-58(42-43-67(63,50-24-11-4-12-25-50)51-38-34-47(35-39-51)45-20-7-2-8-21-45)65(56)55-28-15-13-27-54(55)61-57(65)41-40-53-52-26-14-16-31-60(52)68-64(53)61/h1-43H/q+1.

What are the key properties of N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine?

N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine has a molecular weight of 868.07 g/mol, XLogP of 17.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,1'-diphenyl-N,1'-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,4'-indeno[1,2-b]pyrrol-1-ium]-8'-amine is sourced from PubChem (CID 123537295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).