1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene

C30H27FS3Si — CID 15468455

IUPAC1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene
SMILESF[Si]12c3ccccc3CSCc3cc(cc(c3)CSCc3ccccc31)CSCc1ccccc12
InChIInChI=1S/C30H27FS3Si/c31-35-28-10-4-1-7-25(28)19-32-16-22-13-23(17-33-20-26-8-2-5-11-29(26)35)15-24(14-22)18-34-21-27-9-3-6-12-30(27)35/h1-15H,16-21H2
InChIKeyRQIHYBJXBVZHOG-UHFFFAOYSA-N
MW530.83 g/mol
LogP6.55
Rot. Bonds

About 1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene

1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene (PubChem CID 15468455) has the molecular formula C30H27FS3Si and a molecular weight of 530.83 g/mol. Its IUPAC name is 1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene.

Molecular Properties

Compound Name1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene
PubChem CID15468455
Molecular FormulaC30H27FS3Si
Molecular Weight530.83 g/mol
Exact Mass530.10
IUPAC Name1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene
SMILESF[Si]12c3ccccc3CSCc3cc(cc(c3)CSCc3ccccc31)CSCc1ccccc12
InChIInChI=1S/C30H27FS3Si/c31-35-28-10-4-1-7-25(28)19-32-16-22-13-23(17-33-20-26-8-2-5-11-29(26)35)15-24(14-22)18-34-21-27-9-3-6-12-30(27)35/h1-15H,16-21H2
InChIKeyRQIHYBJXBVZHOG-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene?
The IUPAC name of 1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene (CID 15468455) is 1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene.
What is the SMILES notation for 1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene?
The canonical SMILES for 1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene is F[Si]12c3ccccc3CSCc3cc(cc(c3)CSCc3ccccc31)CSCc1ccccc12.
What is the InChIKey of 1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene?
The InChIKey is RQIHYBJXBVZHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FS3Si/c31-35-28-10-4-1-7-25(28)19-32-16-22-13-23(17-33-20-26-8-2-5-11-29(26)35)15-24(14-22)18-34-21-27-9-3-6-12-30(27)35/h1-15H,16-21H2.
What are the key properties of 1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene?
1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene has a molecular weight of 530.83 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-9,17,32-trithia-1-silahexacyclo[11.11.9.111,15.02,7.019,24.025,30]tetratriaconta-2,4,6,11,13,15(34),19,21,23,25,27,29-dodecaene is sourced from PubChem (CID 15468455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).