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

C42H51FSSi2 — CID 101464262

IUPAC2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3sc(F)cc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C42H51FSSi2/c1-26(2)45(27(3)4,28(5)6)19-17-35-37-21-32-15-13-14-16-33(32)22-38(37)36(18-20-46(29(7)8,30(9)10)31(11)12)40-25-41-34(23-39(35)40)24-42(43)44-41/h13-16,21-31H,1-12H3
InChIKeyBGZZRFIKKLRKKZ-UHFFFAOYSA-N
MW663.11 g/mol
LogP13.64
Rot. Bonds6

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

2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 101464262) has the molecular formula C42H51FSSi2 and a molecular weight of 663.11 g/mol. Its IUPAC name is 2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID101464262
Molecular FormulaC42H51FSSi2
Molecular Weight663.11 g/mol
Exact Mass662.32
IUPAC Name2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3sc(F)cc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C42H51FSSi2/c1-26(2)45(27(3)4,28(5)6)19-17-35-37-21-32-15-13-14-16-33(32)22-38(37)36(18-20-46(29(7)8,30(9)10)31(11)12)40-25-41-34(23-39(35)40)24-42(43)44-41/h13-16,21-31H,1-12H3
InChIKeyBGZZRFIKKLRKKZ-UHFFFAOYSA-N
XLogP13.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane (CID 101464262) is 2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3sc(F)cc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is BGZZRFIKKLRKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51FSSi2/c1-26(2)45(27(3)4,28(5)6)19-17-35-37-21-32-15-13-14-16-33(32)22-38(37)36(18-20-46(29(7)8,30(9)10)31(11)12)40-25-41-34(23-39(35)40)24-42(43)44-41/h13-16,21-31H,1-12H3.
What are the key properties of 2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane?
2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 663.11 g/mol, XLogP of 13.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-2-[2-tri(propan-2-yl)silylethynyl]-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-12-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 101464262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).