4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile

C₅₉H₄₅N₅Si₂ — CID 163630860

About 4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile

4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile (PubChem CID 163630860) has the molecular formula C₅₉H₄₅N₅Si₂ and a molecular weight of 880.22 g/mol. Its IUPAC name is 4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile
• PubChem CID: 163630860
• Molecular Formula: C₅₉H₄₅N₅Si₂
• Molecular Weight: 880.22 g/mol
• Exact Mass: 879.32
• IUPAC Name: 4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile
• SMILES: Cc1ccc(N(c2ccc([SiH3])cc2)c2cccc3c2c2cccc4c5cc6c(cc5n3c42)c2cccc3c4c(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)cccc4n6c23)cc1
• InChI: InChI=1S/C59H45N5Si2/c1-36-17-21-38(22-18-36)61(40-25-29-42(65)30-26-40)50-13-7-15-52-56(50)46-11-5-9-44-48-34-55-49(33-54(48)63(52)58(44)46)45-10-6-12-47-57-51(14-8-16-53(57)64(55)59(45)47)62(39-23-19-37(35-60)20-24-39)41-27-31-43(32-28-41)66(2,3)4/h5-34H,1-4,65H3
• InChIKey: HVYDGZUMMSADJR-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 39.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.22
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile?

The IUPAC name of 4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile (CID 163630860) is 4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile?

The canonical SMILES for 4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile is Cc1ccc(N(c2ccc([SiH3])cc2)c2cccc3c2c2cccc4c5cc6c(cc5n3c42)c2cccc3c4c(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)cccc4n6c23)cc1.

What is the InChIKey of 4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile?

The InChIKey is HVYDGZUMMSADJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45N5Si2/c1-36-17-21-38(22-18-36)61(40-25-29-42(65)30-26-40)50-13-7-15-52-56(50)46-11-5-9-44-48-34-55-49(33-54(48)63(52)58(44)46)45-10-6-12-47-57-51(14-8-16-53(57)64(55)59(45)47)62(39-23-19-37(35-60)20-24-39)41-27-31-43(32-28-41)66(2,3)4/h5-34H,1-4,65H3.

What are the key properties of 4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile?

4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile has a molecular weight of 880.22 g/mol, XLogP of 13.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[25-(4-methyl-N-(4-silylphenyl)anilino)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaen-10-yl]-4-trimethylsilylanilino)benzonitrile is sourced from PubChem (CID 163630860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163630860 — identifiers, structure, computed properties (public domain)

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