4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile

C60H42N6Si — CID 157056567

About 4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile

4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile (PubChem CID 157056567) has the molecular formula C60H42N6Si and a molecular weight of 875.12 g/mol. Its IUPAC name is 4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile
• PubChem CID: 157056567
• Molecular Formula: C60H42N6Si
• Molecular Weight: 875.12 g/mol
• Exact Mass: 874.32
• IUPAC Name: 4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C#N)cc3)c3ccc([Si](C)(C)C)cc3)c3c4ccccc4n5c23)cc1
• InChI: InChI=1S/C60H42N6Si/c1-37-14-20-40(21-15-37)63(42-24-18-39(62-2)19-25-42)53-32-30-45-49-34-56-50(35-55(49)65-51-12-8-6-10-47(51)57(53)59(45)65)46-31-33-54(58-48-11-7-9-13-52(48)66(56)60(46)58)64(41-22-16-38(36-61)17-23-41)43-26-28-44(29-27-43)67(3,4)5/h6-35H,1,3-5H3
• InChIKey: HTDGLNVBEPWXHV-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 43.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.12
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile?

The IUPAC name of 4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile (CID 157056567) is 4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile?

The canonical SMILES for 4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C#N)cc3)c3ccc([Si](C)(C)C)cc3)c3c4ccccc4n5c23)cc1.

What is the InChIKey of 4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile?

The InChIKey is HTDGLNVBEPWXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N6Si/c1-37-14-20-40(21-15-37)63(42-24-18-39(62-2)19-25-42)53-32-30-45-49-34-56-50(35-55(49)65-51-12-8-6-10-47(51)57(53)59(45)65)46-31-33-54(58-48-11-7-9-13-52(48)66(56)60(46)58)64(41-22-16-38(36-61)17-23-41)43-26-28-44(29-27-43)67(3,4)5/h6-35H,1,3-5H3.

What are the key properties of 4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile?

4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile has a molecular weight of 875.12 g/mol, XLogP of 16.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[28-(N-(4-isocyanophenyl)-4-methylanilino)-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaen-13-yl]-4-trimethylsilylanilino)benzonitrile is sourced from PubChem (CID 157056567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).