6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile

C86H56N4O — CID 140745835

About 6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile

6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile (PubChem CID 140745835) has the molecular formula C86H56N4O and a molecular weight of 1161.42 g/mol. Its IUPAC name is 6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile.

Molecular Properties

• Compound Name: 6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile
• PubChem CID: 140745835
• Molecular Formula: C86H56N4O
• Molecular Weight: 1161.42 g/mol
• Exact Mass: 1160.45
• IUPAC Name: 6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile
• SMILES: [C-]#[N+]c1c(C#N)c(N(c2ccc(-c3ccccc3)cc2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c2c(c1N(c1ccc(-c3ccccc3)cc1)c1cccc3c1-c1ccccc1C31c3ccccc3-c3ccccc31)OCC2(C)C
• InChI: InChI=1S/C86H56N4O/c1-84(2)53-91-83-79(84)81(89(58-48-44-56(45-49-58)54-24-6-4-7-25-54)75-42-22-40-73-77(75)64-32-14-20-38-71(64)85(73)67-34-16-10-28-60(67)61-29-11-17-35-68(61)85)66(52-87)80(88-3)82(83)90(59-50-46-57(47-51-59)55-26-8-5-9-27-55)76-43-23-41-74-78(76)65-33-15-21-39-72(65)86(74)69-36-18-12-30-62(69)63-31-13-19-37-70(63)86/h4-51H,53H2,1-2H3
• InChIKey: UZJHTZHJUGRRFS-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.42
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile?

The IUPAC name of 6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile (CID 140745835) is 6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile.

What is the SMILES notation for 6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile?

The canonical SMILES for 6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile is [C-]#[N+]c1c(C#N)c(N(c2ccc(-c3ccccc3)cc2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c2c(c1N(c1ccc(-c3ccccc3)cc1)c1cccc3c1-c1ccccc1C31c3ccccc3-c3ccccc31)OCC2(C)C.

What is the InChIKey of 6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile?

The InChIKey is UZJHTZHJUGRRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H56N4O/c1-84(2)53-91-83-79(84)81(89(58-48-44-56(45-49-58)54-24-6-4-7-25-54)75-42-22-40-73-77(75)64-32-14-20-38-71(64)85(73)67-34-16-10-28-60(67)61-29-11-17-35-68(61)85)66(52-87)80(88-3)82(83)90(59-50-46-57(47-51-59)55-26-8-5-9-27-55)76-43-23-41-74-78(76)65-33-15-21-39-72(65)86(74)69-36-18-12-30-62(69)63-31-13-19-37-70(63)86/h4-51H,53H2,1-2H3.

What are the key properties of 6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile?

6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile has a molecular weight of 1161.42 g/mol, XLogP of 21.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-3,3-dimethyl-4,7-bis[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]-2H-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 140745835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).