4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile

C69H54N4Si2 — CID 140873246

About 4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile

4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile (PubChem CID 140873246) has the molecular formula C69H54N4Si2 and a molecular weight of 995.39 g/mol. Its IUPAC name is 4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile
• PubChem CID: 140873246
• Molecular Formula: C69H54N4Si2
• Molecular Weight: 995.39 g/mol
• Exact Mass: 994.39
• IUPAC Name: 4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc([Si](C)(C)C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4cc5c6ccccc6c6ccccc6c5cc42)c2cc(N(c4ccc(C#N)cc4)c4ccc([Si](C)(C)C)cc4)ccc2-3)cc1
• InChI: InChI=1S/C69H54N4Si2/c1-71-46-22-26-48(27-23-46)73(50-30-36-54(37-31-50)75(5,6)7)52-33-39-61-60-38-32-51(72(47-24-20-45(44-70)21-25-47)49-28-34-53(35-29-49)74(2,3)4)40-66(60)69(67(61)41-52)65-19-13-12-18-59(65)64-42-62-57-16-10-8-14-55(57)56-15-9-11-17-58(56)63(62)43-68(64)69/h8-43H,2-7H3
• InChIKey: QGKACAUKNIJOTO-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.39
LogP ≤ 5	17.94
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-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile?

The IUPAC name of 4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile (CID 140873246) is 4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile?

The canonical SMILES for 4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc([Si](C)(C)C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4cc5c6ccccc6c6ccccc6c5cc42)c2cc(N(c4ccc(C#N)cc4)c4ccc([Si](C)(C)C)cc4)ccc2-3)cc1.

What is the InChIKey of 4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile?

The InChIKey is QGKACAUKNIJOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H54N4Si2/c1-71-46-22-26-48(27-23-46)73(50-30-36-54(37-31-50)75(5,6)7)52-33-39-61-60-38-32-51(72(47-24-20-45(44-70)21-25-47)49-28-34-53(35-29-49)74(2,3)4)40-66(60)69(67(61)41-52)65-19-13-12-18-59(65)64-42-62-57-16-10-8-14-55(57)56-15-9-11-17-58(56)63(62)43-68(64)69/h8-43H,2-7H3.

What are the key properties of 4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile?

4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile has a molecular weight of 995.39 g/mol, XLogP of 17.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile is sourced from PubChem (CID 140873246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).