2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane

C48H66S3Si2 — CID 139047934

IUPAC2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#CC1=c2sc3c(c2Sc2ccc(C(C)(C)C)cc21)Sc1ccc(C(C)(C)C)cc1C=3C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C48H66S3Si2/c1-29(2)52(30(3)4,31(5)6)25-23-37-39-27-35(47(13,14)15)19-21-41(39)49-45-43(37)51-44-38(24-26-53(32(7)8,33(9)10)34(11)12)40-28-36(48(16,17)18)20-22-42(40)50-46(44)45/h19-22,27-34H,1-18H3
InChIKeyURTZCZINBXJBRW-UHFFFAOYSA-N
MW795.43 g/mol
LogP14.11
Rot. Bonds6

About 2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane

2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 139047934) has the molecular formula C48H66S3Si2 and a molecular weight of 795.43 g/mol. Its IUPAC name is 2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID139047934
Molecular FormulaC48H66S3Si2
Molecular Weight795.43 g/mol
Exact Mass794.39
IUPAC Name2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#CC1=c2sc3c(c2Sc2ccc(C(C)(C)C)cc21)Sc1ccc(C(C)(C)C)cc1C=3C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C48H66S3Si2/c1-29(2)52(30(3)4,31(5)6)25-23-37-39-27-35(47(13,14)15)19-21-41(39)49-45-43(37)51-44-38(24-26-53(32(7)8,33(9)10)34(11)12)40-28-36(48(16,17)18)20-22-42(40)50-46(44)45/h19-22,27-34H,1-18H3
InChIKeyURTZCZINBXJBRW-UHFFFAOYSA-N
XLogP14.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.43
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane (CID 139047934) is 2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#CC1=c2sc3c(c2Sc2ccc(C(C)(C)C)cc21)Sc1ccc(C(C)(C)C)cc1C=3C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is URTZCZINBXJBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66S3Si2/c1-29(2)52(30(3)4,31(5)6)25-23-37-39-27-35(47(13,14)15)19-21-41(39)49-45-43(37)51-44-38(24-26-53(32(7)8,33(9)10)34(11)12)40-28-36(48(16,17)18)20-22-42(40)50-46(44)45/h19-22,27-34H,1-18H3.
What are the key properties of 2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane?
2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 795.43 g/mol, XLogP of 14.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,17-ditert-butyl-14-[2-tri(propan-2-yl)silylethynyl]-3,12,21-trithiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4(9),5,7,10,13,15(20),16,18-nonaen-10-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 139047934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).