14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile

C50H46N12Si2 — CID 122226166

About 14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile

14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile (PubChem CID 122226166) has the molecular formula C50H46N12Si2 and a molecular weight of 871.17 g/mol. Its IUPAC name is 14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile.

Molecular Properties

• Compound Name: 14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile
• PubChem CID: 122226166
• Molecular Formula: C50H46N12Si2
• Molecular Weight: 871.17 g/mol
• Exact Mass: 870.35
• IUPAC Name: 14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile
• SMILES: CC(C)[Si](C#Cc1cc2c3nc4nc(C#N)c(C#N)nc4nc3c3cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4c5nc6nc(C#N)c(C#N)nc6nc5c(c1)c2c34)(C(C)C)C(C)C
• InChI: InChI=1S/C50H46N12Si2/c1-25(2)63(26(3)4,27(5)6)15-13-31-17-33-41-34(18-31)44-46(62-50-48(60-44)56-38(22-52)40(24-54)58-50)36-20-32(14-16-64(28(7)8,29(9)10)30(11)12)19-35(42(36)41)45-43(33)59-47-49(61-45)57-39(23-53)37(21-51)55-47/h17-20,25-30H,1-12H3
• InChIKey: BZFDIBHINBDWFO-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 198.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.17
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile?

The IUPAC name of 14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile (CID 122226166) is 14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile.

What is the SMILES notation for 14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile?

The canonical SMILES for 14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile is CC(C)[Si](C#Cc1cc2c3nc4nc(C#N)c(C#N)nc4nc3c3cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4c5nc6nc(C#N)c(C#N)nc6nc5c(c1)c2c34)(C(C)C)C(C)C.

What is the InChIKey of 14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile?

The InChIKey is BZFDIBHINBDWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N12Si2/c1-25(2)63(26(3)4,27(5)6)15-13-31-17-33-41-34(18-31)44-46(62-50-48(60-44)56-38(22-52)40(24-54)58-50)36-20-32(14-16-64(28(7)8,29(9)10)30(11)12)19-35(42(36)41)45-43(33)59-47-49(61-45)57-39(23-53)37(21-51)55-47/h17-20,25-30H,1-12H3.

What are the key properties of 14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile?

14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile has a molecular weight of 871.17 g/mol, XLogP of 10.98, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile is sourced from PubChem (CID 122226166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).