tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane

C44H50S4Si2 — CID 140823941

IUPACtri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1c2sc3c(ccc4ccsc43)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2sc3c(ccc4ccsc43)c12)(C(C)C)C(C)C
InChIInChI=1S/C44H50S4Si2/c1-25(2)49(26(3)4,27(5)6)23-19-35-37-33-15-13-31-17-21-45-39(31)43(33)48-42(37)36(20-24-50(28(7)8,29(9)10)30(11)12)38-34-16-14-32-18-22-46-40(32)44(34)47-41(35)38/h13-18,21-22,25-30H,1-12H3
InChIKeyKMAMAOATAXQJCZ-UHFFFAOYSA-N
MW763.32 g/mol
LogP15.99
Rot. Bonds6

About tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane

tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane (PubChem CID 140823941) has the molecular formula C44H50S4Si2 and a molecular weight of 763.32 g/mol. Its IUPAC name is tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane.

Molecular Properties

Compound Nametri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane
PubChem CID140823941
Molecular FormulaC44H50S4Si2
Molecular Weight763.32 g/mol
Exact Mass762.23
IUPAC Nametri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1c2sc3c(ccc4ccsc43)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2sc3c(ccc4ccsc43)c12)(C(C)C)C(C)C
InChIInChI=1S/C44H50S4Si2/c1-25(2)49(26(3)4,27(5)6)23-19-35-37-33-15-13-31-17-21-45-39(31)43(33)48-42(37)36(20-24-50(28(7)8,29(9)10)30(11)12)38-34-16-14-32-18-22-46-40(32)44(34)47-41(35)38/h13-18,21-22,25-30H,1-12H3
InChIKeyKMAMAOATAXQJCZ-UHFFFAOYSA-N
XLogP15.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.32
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane?
The IUPAC name of tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane (CID 140823941) is tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane.
What is the SMILES notation for tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane?
The canonical SMILES for tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane is CC(C)[Si](C#Cc1c2sc3c(ccc4ccsc43)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2sc3c(ccc4ccsc43)c12)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane?
The InChIKey is KMAMAOATAXQJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50S4Si2/c1-25(2)49(26(3)4,27(5)6)23-19-35-37-33-15-13-31-17-21-45-39(31)43(33)48-42(37)36(20-24-50(28(7)8,29(9)10)30(11)12)38-34-16-14-32-18-22-46-40(32)44(34)47-41(35)38/h13-18,21-22,25-30H,1-12H3.
What are the key properties of tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane?
tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane has a molecular weight of 763.32 g/mol, XLogP of 15.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane is sourced from PubChem (CID 140823941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).