tri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane

C76H92Si4 — CID 101138879

IUPACtri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane
SMILESCC(C)[Si](C#CC1=c2ccc3c4c(ccc(c24)=C1C#C[Si](C(C)C)(C(C)C)C(C)C)=C=C=C=C=c1ccc2c4c(ccc(c14)=C=C=C=C=3)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)C=2C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C76H92Si4/c1-49(2)77(50(3)4,51(5)6)45-41-65-66(42-46-78(52(7)8,53(9)10)54(11)12)70-38-34-62-30-26-28-32-64-36-40-72-68(44-48-80(58(19)20,59(21)22)60(23)24)67(43-47-79(55(13)14,56(15)16)57(17)18)71-39-35-63(74(64)76(71)72)31-27-25-29-61-33-37-69(65)75(70)73(61)62/h33-40,49-60H,1-24H3
InChIKeyGCFINDCTLREDCM-UHFFFAOYSA-N
MW1117.92 g/mol
LogP14.47
Rot. Bonds12

About tri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane

tri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane (PubChem CID 101138879) has the molecular formula C76H92Si4 and a molecular weight of 1117.92 g/mol. Its IUPAC name is tri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane.

Molecular Properties

Compound Nametri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane
PubChem CID101138879
Molecular FormulaC76H92Si4
Molecular Weight1117.92 g/mol
Exact Mass1116.63
IUPAC Nametri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane
SMILESCC(C)[Si](C#CC1=c2ccc3c4c(ccc(c24)=C1C#C[Si](C(C)C)(C(C)C)C(C)C)=C=C=C=C=c1ccc2c4c(ccc(c14)=C=C=C=C=3)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)C=2C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C76H92Si4/c1-49(2)77(50(3)4,51(5)6)45-41-65-66(42-46-78(52(7)8,53(9)10)54(11)12)70-38-34-62-30-26-28-32-64-36-40-72-68(44-48-80(58(19)20,59(21)22)60(23)24)67(43-47-79(55(13)14,56(15)16)57(17)18)71-39-35-63(74(64)76(71)72)31-27-25-29-61-33-37-69(65)75(70)73(61)62/h33-40,49-60H,1-24H3
InChIKeyGCFINDCTLREDCM-UHFFFAOYSA-N
XLogP14.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.92
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane?
The IUPAC name of tri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane (CID 101138879) is tri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane.
What is the SMILES notation for tri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane?
The canonical SMILES for tri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane is CC(C)[Si](C#CC1=c2ccc3c4c(ccc(c24)=C1C#C[Si](C(C)C)(C(C)C)C(C)C)=C=C=C=C=c1ccc2c4c(ccc(c14)=C=C=C=C=3)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)C=2C#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-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane?
The InChIKey is GCFINDCTLREDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H92Si4/c1-49(2)77(50(3)4,51(5)6)45-41-65-66(42-46-78(52(7)8,53(9)10)54(11)12)70-38-34-62-30-26-28-32-64-36-40-72-68(44-48-80(58(19)20,59(21)22)60(23)24)67(43-47-79(55(13)14,56(15)16)57(17)18)71-39-35-63(74(64)76(71)72)31-27-25-29-61-33-37-69(65)75(70)73(61)62/h33-40,49-60H,1-24H3.
What are the key properties of tri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane?
tri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane has a molecular weight of 1117.92 g/mol, XLogP of 14.47, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[2-[14,27,28-tris[2-tri(propan-2-yl)silylethynyl]-13-heptacyclo[21.5.2.29,12.04,30.010,18.011,15.026,29]dotriaconta-1(28),2,4,5,6,7,8,10,12,14,16,18,19,20,21,22,24,26,29,31-icosaenyl]ethynyl]silane is sourced from PubChem (CID 101138879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).