tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane

C50H52N4SSi2 — CID 177420883

IUPACtri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1c2nsnc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c4ccc5c6c7c(ccc8c7c7c(ccc(c3nc12)c7c46)C8)C5)(C(C)C)C(C)C
InChIInChI=1S/C50H52N4SSi2/c1-25(2)56(26(3)4,27(5)6)21-19-37-47-48(38(50-49(37)53-55-54-50)20-22-57(28(7)8,29(9)10)30(11)12)52-46-36-18-16-34-24-32-14-13-31-23-33-15-17-35(45(46)51-47)43-41(33)39(31)40(32)42(34)44(36)43/h13-18,25-30H,23-24H2,1-12H3
InChIKeyJKMCJRPKGCANGP-UHFFFAOYSA-N
MW797.23 g/mol
LogP13.79
Rot. Bonds6

About tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane

tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane (PubChem CID 177420883) has the molecular formula C50H52N4SSi2 and a molecular weight of 797.23 g/mol. Its IUPAC name is tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane.

Molecular Properties

Compound Nametri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane
PubChem CID177420883
Molecular FormulaC50H52N4SSi2
Molecular Weight797.23 g/mol
Exact Mass796.35
IUPAC Nametri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1c2nsnc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c4ccc5c6c7c(ccc8c7c7c(ccc(c3nc12)c7c46)C8)C5)(C(C)C)C(C)C
InChIInChI=1S/C50H52N4SSi2/c1-25(2)56(26(3)4,27(5)6)21-19-37-47-48(38(50-49(37)53-55-54-50)20-22-57(28(7)8,29(9)10)30(11)12)52-46-36-18-16-34-24-32-14-13-31-23-33-15-17-35(45(46)51-47)43-41(33)39(31)40(32)42(34)44(36)43/h13-18,25-30H,23-24H2,1-12H3
InChIKeyJKMCJRPKGCANGP-UHFFFAOYSA-N
XLogP13.79
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.23
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'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'}

Analyze tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane?
The IUPAC name of tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane (CID 177420883) is tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane.
What is the SMILES notation for tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane?
The canonical SMILES for tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane is CC(C)[Si](C#Cc1c2nsnc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c4ccc5c6c7c(ccc8c7c7c(ccc(c3nc12)c7c46)C8)C5)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane?
The InChIKey is JKMCJRPKGCANGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N4SSi2/c1-25(2)56(26(3)4,27(5)6)21-19-37-47-48(38(50-49(37)53-55-54-50)20-22-57(28(7)8,29(9)10)30(11)12)52-46-36-18-16-34-24-32-14-13-31-23-33-15-17-35(45(46)51-47)43-41(33)39(31)40(32)42(34)44(36)43/h13-18,25-30H,23-24H2,1-12H3.
What are the key properties of tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane?
tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane has a molecular weight of 797.23 g/mol, XLogP of 13.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[2-[14-[2-tri(propan-2-yl)silylethynyl]-11-thia-6,10,12,16-tetrazadecacyclo[24.6.1.04,31.05,17.07,15.09,13.018,30.021,29.023,28.027,32]tritriaconta-1(32),2,4(31),5,7,9,12,14,16,18(30),19,21(29),23(28),24,26-pentadecaen-8-yl]ethynyl]silane is sourced from PubChem (CID 177420883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).