tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane

C72H92N8S4Si4 — CID 134954087

About tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane

tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane (PubChem CID 134954087) has the molecular formula C72H92N8S4Si4 and a molecular weight of 1310.20 g/mol. Its IUPAC name is tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane.

Molecular Properties

• Compound Name: tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane
• PubChem CID: 134954087
• Molecular Formula: C72H92N8S4Si4
• Molecular Weight: 1310.20 g/mol
• Exact Mass: 1308.54
• IUPAC Name: tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane
• SMILES: CC(C)[Si](C#Cc1c2c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc4nsnc4cc13)[C@H]1c3nsnc3C2C2c3nsnc3[C@@H]1c1c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3nsnc3cc2c1C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C72H92N8S4Si4/c1-37(2)85(38(3)4,39(5)6)29-25-49-53-33-57-58(74-81-73-57)34-54(53)50(26-30-86(40(7)8,41(9)10)42(11)12)62-61(49)65-67-63-51(27-31-87(43(13)14,44(15)16)45(17)18)55-35-59-60(76-82-75-59)36-56(55)52(28-32-88(46(19)20,47(21)22)48(23)24)64(63)68(72-71(67)79-84-80-72)66(62)70-69(65)77-83-78-70/h33-48,65-68H,1-24H3/t65-,66?,67-,68?/m1/s1
• InChIKey: TUHOYOBDLZVAJK-KRARUTKQSA-N
• XLogP: 20.85
• TPSA: 103.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.20
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane?

The IUPAC name of tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane (CID 134954087) is tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane.

What is the SMILES notation for tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane?

The canonical SMILES for tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane is CC(C)[Si](C#Cc1c2c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc4nsnc4cc13)[C@H]1c3nsnc3C2C2c3nsnc3[C@@H]1c1c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3nsnc3cc2c1C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.

What is the InChIKey of tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane?

The InChIKey is TUHOYOBDLZVAJK-KRARUTKQSA-N. The full InChI is InChI=1S/C72H92N8S4Si4/c1-37(2)85(38(3)4,39(5)6)29-25-49-53-33-57-58(74-81-73-57)34-54(53)50(26-30-86(40(7)8,41(9)10)42(11)12)62-61(49)65-67-63-51(27-31-87(43(13)14,44(15)16)45(17)18)55-35-59-60(76-82-75-59)36-56(55)52(28-32-88(46(19)20,47(21)22)48(23)24)64(63)68(72-71(67)79-84-80-72)66(62)70-69(65)77-83-78-70/h33-48,65-68H,1-24H3/t65-,66?,67-,68?/m1/s1.

What are the key properties of tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane?

tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane has a molecular weight of 1310.20 g/mol, XLogP of 20.85, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tri(propan-2-yl)-[2-[(1S,2S)-14,19,29-tris[2-tri(propan-2-yl)silylethynyl]-9,24,33,38-tetrathia-8,10,23,25,32,34,37,39-octazaundecacyclo[15.13.5.52,16.03,15.05,13.07,11.018,30.020,28.022,26.031,35.036,40]tetraconta-3,5,7,10,12,14,18,20,22,25,27,29,31,34,36,39-hexadecaen-4-yl]ethynyl]silane is sourced from PubChem (CID 134954087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).