1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile

C35H18F4N4O — CID 140745822

About 1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile

1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile (PubChem CID 140745822) has the molecular formula C35H18F4N4O and a molecular weight of 586.55 g/mol. Its IUPAC name is 1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile.

Molecular Properties

• Compound Name: 1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile
• PubChem CID: 140745822
• Molecular Formula: C35H18F4N4O
• Molecular Weight: 586.55 g/mol
• Exact Mass: 586.14
• IUPAC Name: 1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile
• SMILES: [C-]#[N+]c1c([N+]#[C-])c2c(c(C#N)c1N(c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc1)C(F)(F)OC2(F)F
• InChI: InChI=1S/C35H18F4N4O/c1-41-31-30-29(34(36,37)44-35(30,38)39)28(21-40)33(32(31)42-2)43(26-17-13-24(14-18-26)22-9-5-3-6-10-22)27-19-15-25(16-20-27)23-11-7-4-8-12-23/h3-20H
• InChIKey: VFDQSHYWPZGEJB-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 44.98 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	10.59
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 1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile?

The IUPAC name of 1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile (CID 140745822) is 1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile.

What is the SMILES notation for 1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile?

The canonical SMILES for 1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile is [C-]#[N+]c1c([N+]#[C-])c2c(c(C#N)c1N(c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc1)C(F)(F)OC2(F)F.

What is the InChIKey of 1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile?

The InChIKey is VFDQSHYWPZGEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18F4N4O/c1-41-31-30-29(34(36,37)44-35(30,38)39)28(21-40)33(32(31)42-2)43(26-17-13-24(14-18-26)22-9-5-3-6-10-22)27-19-15-25(16-20-27)23-11-7-4-8-12-23/h3-20H.

What are the key properties of 1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile?

1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile has a molecular weight of 586.55 g/mol, XLogP of 10.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3-tetrafluoro-6,7-diisocyano-5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-benzofuran-4-carbonitrile is sourced from PubChem (CID 140745822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).