4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile

C56H40N4O2Si — CID 158410603

About 4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile

4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile (PubChem CID 158410603) has the molecular formula C56H40N4O2Si and a molecular weight of 829.05 g/mol. Its IUPAC name is 4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile
• PubChem CID: 158410603
• Molecular Formula: C56H40N4O2Si
• Molecular Weight: 829.05 g/mol
• Exact Mass: 828.29
• IUPAC Name: 4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2ccc3c(ccc4c5cc6c(cc5oc34)oc3c4ccc(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)cc4ccc63)c2)cc1
• InChI: InChI=1S/C56H40N4O2Si/c1-35-6-14-40(15-7-35)59(42-18-12-39(58-2)13-19-42)44-22-28-47-37(30-44)10-26-49-51-32-52-50-27-11-38-31-45(23-29-48(38)56(50)62-54(52)33-53(51)61-55(47)49)60(41-16-8-36(34-57)9-17-41)43-20-24-46(25-21-43)63(3,4)5/h6-33H,1,3-5H3
• InChIKey: QUQKGCWHZONXIM-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 60.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.05
LogP ≤ 5	16.01
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-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile?

The IUPAC name of 4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile (CID 158410603) is 4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile?

The canonical SMILES for 4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2ccc3c(ccc4c5cc6c(cc5oc34)oc3c4ccc(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)cc4ccc63)c2)cc1.

What is the InChIKey of 4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile?

The InChIKey is QUQKGCWHZONXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N4O2Si/c1-35-6-14-40(15-7-35)59(42-18-12-39(58-2)13-19-42)44-22-28-47-37(30-44)10-26-49-51-32-52-50-27-11-38-31-45(23-29-48(38)56(50)62-54(52)33-53(51)61-55(47)49)60(41-16-8-36(34-57)9-17-41)43-20-24-46(25-21-43)63(3,4)5/h6-33H,1,3-5H3.

What are the key properties of 4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile?

4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile has a molecular weight of 829.05 g/mol, XLogP of 16.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile is sourced from PubChem (CID 158410603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).