4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile

C58H42N2Si2 — CID 156667103

About 4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile

4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile (PubChem CID 156667103) has the molecular formula C58H42N2Si2 and a molecular weight of 823.16 g/mol. Its IUPAC name is 4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile.

Molecular Properties

• Compound Name: 4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile
• PubChem CID: 156667103
• Molecular Formula: C58H42N2Si2
• Molecular Weight: 823.16 g/mol
• Exact Mass: 822.29
• IUPAC Name: 4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile
• SMILES: C[Si](C)(C)c1cc(C#N)ccc1-c1c2c(cc3c1ccc1c4cc5c(c(-c6ccc(C#N)cc6[Si](C)(C)C)c4ccc31)-c1cccc3cccc-5c13)-c1cccc3cccc-2c13
• InChI: InChI=1S/C58H42N2Si2/c1-61(2,3)51-27-33(31-59)19-21-43(51)55-41-25-23-38-37(47(41)29-49-39-15-7-11-35-13-9-17-45(53(35)39)57(49)55)24-26-42-48(38)30-50-40-16-8-12-36-14-10-18-46(54(36)40)58(50)56(42)44-22-20-34(32-60)28-52(44)62(4,5)6/h7-30H,1-6H3
• InChIKey: APRRXQMNLMWBFF-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 47.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.16
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile?

The IUPAC name of 4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile (CID 156667103) is 4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile.

What is the SMILES notation for 4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile?

The canonical SMILES for 4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile is C[Si](C)(C)c1cc(C#N)ccc1-c1c2c(cc3c1ccc1c4cc5c(c(-c6ccc(C#N)cc6[Si](C)(C)C)c4ccc31)-c1cccc3cccc-5c13)-c1cccc3cccc-2c13.

What is the InChIKey of 4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile?

The InChIKey is APRRXQMNLMWBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2Si2/c1-61(2,3)51-27-33(31-59)19-21-43(51)55-41-25-23-38-37(47(41)29-49-39-15-7-11-35-13-9-17-45(53(35)39)57(49)55)24-26-42-48(38)30-50-40-16-8-12-36-14-10-18-46(54(36)40)58(50)56(42)44-22-20-34(32-60)28-52(44)62(4,5)6/h7-30H,1-6H3.

What are the key properties of 4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile?

4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile has a molecular weight of 823.16 g/mol, XLogP of 14.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[27-(4-cyano-2-trimethylsilylphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-3-trimethylsilylbenzonitrile is sourced from PubChem (CID 156667103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).