2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane

C33H32S2Si — CID 177420389

IUPAC2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1ccc2cc3c(cc2c1)sc1c2cc4ccccc4cc2sc31)(C(C)C)C(C)C
InChIInChI=1S/C33H32S2Si/c1-20(2)36(21(3)4,22(5)6)14-13-23-11-12-26-17-29-31(19-27(26)15-23)35-32-28-16-24-9-7-8-10-25(24)18-30(28)34-33(29)32/h7-12,15-22H,1-6H3
InChIKeyWAGXZHRKXUABCV-UHFFFAOYSA-N
MW520.84 g/mol
LogP11.15
Rot. Bonds3

About 2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane

2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane (PubChem CID 177420389) has the molecular formula C33H32S2Si and a molecular weight of 520.84 g/mol. Its IUPAC name is 2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane
PubChem CID177420389
Molecular FormulaC33H32S2Si
Molecular Weight520.84 g/mol
Exact Mass520.17
IUPAC Name2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1ccc2cc3c(cc2c1)sc1c2cc4ccccc4cc2sc31)(C(C)C)C(C)C
InChIInChI=1S/C33H32S2Si/c1-20(2)36(21(3)4,22(5)6)14-13-23-11-12-26-17-29-31(19-27(26)15-23)35-32-28-16-24-9-7-8-10-25(24)18-30(28)34-33(29)32/h7-12,15-22H,1-6H3
InChIKeyWAGXZHRKXUABCV-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane with MolForge

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Related Compounds

2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-trimethylsilane
CID 177481423
tri(propan-2-yl)-[2-[8-[2-tri(propan-2-yl)silylethynyl]chrysen-2-yl]ethynyl]silane
CID 58362242
tri(propan-2-yl)-[2-[20-[2-tri(propan-2-yl)silylethynyl]-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]ethynyl]silane
CID 58410794
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596944
3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol
CID 23583296
tri(propan-2-yl)-[2-[(2Z,26Z)-20,33,44-tris[2-tri(propan-2-yl)silylethynyl]-9-undecacyclo[26.20.0.04,25.06,23.08,21.010,19.012,17.030,47.032,45.034,43.036,41]octatetraconta-1(48),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46-tetracosaenyl]ethynyl]silane
CID 132506304
2-anthra[1,2-b][1]benzofuran-9-ylethynyl-tri(propan-2-yl)silane
CID 89117238
2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596941
2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
2-phenanthridin-3-ylethynyl-tri(propan-2-yl)silane
CID 169268052
6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene
CID 118333927

Frequently Asked Questions

What is the IUPAC name of 2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane (CID 177420389) is 2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1ccc2cc3c(cc2c1)sc1c2cc4ccccc4cc2sc31)(C(C)C)C(C)C.
What is the InChIKey of 2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane?
The InChIKey is WAGXZHRKXUABCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32S2Si/c1-20(2)36(21(3)4,22(5)6)14-13-23-11-12-26-17-29-31(19-27(26)15-23)35-32-28-16-24-9-7-8-10-25(24)18-30(28)34-33(29)32/h7-12,15-22H,1-6H3.
What are the key properties of 2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane?
2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane has a molecular weight of 520.84 g/mol, XLogP of 11.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 177420389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).