4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile

C60H46F4N4Si2 — CID 58099495

About 4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile

4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile (PubChem CID 58099495) has the molecular formula C60H46F4N4Si2 and a molecular weight of 955.22 g/mol. Its IUPAC name is 4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile
• PubChem CID: 58099495
• Molecular Formula: C60H46F4N4Si2
• Molecular Weight: 955.22 g/mol
• Exact Mass: 954.32
• IUPAC Name: 4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2c(F)cc(F)cc2-c2cccc([Si](C)(C)C)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5cccc([Si](C)(C)C)c5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C60H46F4N4Si2/c1-66-44-20-24-46(25-21-44)68(60-52(33-43(62)35-54(60)64)41-11-9-13-48(31-41)70(5,6)7)56-29-19-39-16-26-49-55(28-18-38-17-27-50(56)58(39)57(38)49)67(45-22-14-37(36-65)15-23-45)59-51(32-42(61)34-53(59)63)40-10-8-12-47(30-40)69(2,3)4/h8-35H,2-7H3
• InChIKey: KBGYKWUWSZXESO-UHFFFAOYSA-N
• XLogP: 16.93
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.22
LogP ≤ 5	16.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile?

The IUPAC name of 4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile (CID 58099495) is 4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile.

What is the SMILES notation for 4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile?

The canonical SMILES for 4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile is [C-]#[N+]c1ccc(N(c2c(F)cc(F)cc2-c2cccc([Si](C)(C)C)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5cccc([Si](C)(C)C)c5)ccc5ccc2c3c54)cc1.

What is the InChIKey of 4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile?

The InChIKey is KBGYKWUWSZXESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46F4N4Si2/c1-66-44-20-24-46(25-21-44)68(60-52(33-43(62)35-54(60)64)41-11-9-13-48(31-41)70(5,6)7)56-29-19-39-16-26-49-55(28-18-38-17-27-50(56)58(39)57(38)49)67(45-22-14-37(36-65)15-23-45)59-51(32-42(61)34-53(59)63)40-10-8-12-47(30-40)69(2,3)4/h8-35H,2-7H3.

What are the key properties of 4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile?

4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile has a molecular weight of 955.22 g/mol, XLogP of 16.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile is sourced from PubChem (CID 58099495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).