2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane

C42H47F5SSi2 — CID 101464265

IUPAC2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3cc(F)sc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3c(F)c(F)c(F)c(F)c3cc12)(C(C)C)C(C)C
InChIInChI=1S/C42H47F5SSi2/c1-22(2)49(23(3)4,24(5)6)15-13-29-31-17-28-18-38(43)48-37(28)21-34(31)30(14-16-50(25(7)8,26(9)10)27(11)12)33-20-36-35(19-32(29)33)39(44)41(46)42(47)40(36)45/h17-27H,1-12H3
InChIKeyZHJJHURFCBNMKF-UHFFFAOYSA-N
MW735.07 g/mol
LogP14.20
Rot. Bonds6

About 2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane

2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 101464265) has the molecular formula C42H47F5SSi2 and a molecular weight of 735.07 g/mol. Its IUPAC name is 2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID101464265
Molecular FormulaC42H47F5SSi2
Molecular Weight735.07 g/mol
Exact Mass734.29
IUPAC Name2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3cc(F)sc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3c(F)c(F)c(F)c(F)c3cc12)(C(C)C)C(C)C
InChIInChI=1S/C42H47F5SSi2/c1-22(2)49(23(3)4,24(5)6)15-13-29-31-17-28-18-38(43)48-37(28)21-34(31)30(14-16-50(25(7)8,26(9)10)27(11)12)33-20-36-35(19-32(29)33)39(44)41(46)42(47)40(36)45/h17-27H,1-12H3
InChIKeyZHJJHURFCBNMKF-UHFFFAOYSA-N
XLogP14.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.07
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane (CID 101464265) is 2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3cc(F)sc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3c(F)c(F)c(F)c(F)c3cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is ZHJJHURFCBNMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F5SSi2/c1-22(2)49(23(3)4,24(5)6)15-13-29-31-17-28-18-38(43)48-37(28)21-34(31)30(14-16-50(25(7)8,26(9)10)27(11)12)33-20-36-35(19-32(29)33)39(44)41(46)42(47)40(36)45/h17-27H,1-12H3.
What are the key properties of 2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane?
2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 735.07 g/mol, XLogP of 14.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,16,17,18,19-pentafluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaen-12-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 101464265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).