7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C20H8BrF3S — CID 140901614

IUPAC7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESFc1cc2cc3sc4cc5cc(Br)c(F)cc5cc4c3cc2cc1F
InChIInChI=1S/C20H8BrF3S/c21-15-3-11-7-19-13(1-9(11)4-16(15)22)14-2-10-5-17(23)18(24)6-12(10)8-20(14)25-19/h1-8H
InChIKeyZQRYUEUBBDZUMI-UHFFFAOYSA-N
MW417.25 g/mol
LogP7.54
Rot. Bonds

About 7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 140901614) has the molecular formula C20H8BrF3S and a molecular weight of 417.25 g/mol. Its IUPAC name is 7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID140901614
Molecular FormulaC20H8BrF3S
Molecular Weight417.25 g/mol
Exact Mass415.95
IUPAC Name7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESFc1cc2cc3sc4cc5cc(Br)c(F)cc5cc4c3cc2cc1F
InChIInChI=1S/C20H8BrF3S/c21-15-3-11-7-19-13(1-9(11)4-16(15)22)14-2-10-5-17(23)18(24)6-12(10)8-20(14)25-19/h1-8H
InChIKeyZQRYUEUBBDZUMI-UHFFFAOYSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.25
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 140901614) is 7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Fc1cc2cc3sc4cc5cc(Br)c(F)cc5cc4c3cc2cc1F.
What is the InChIKey of 7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is ZQRYUEUBBDZUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8BrF3S/c21-15-3-11-7-19-13(1-9(11)4-16(15)22)14-2-10-5-17(23)18(24)6-12(10)8-20(14)25-19/h1-8H.
What are the key properties of 7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 417.25 g/mol, XLogP of 7.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6,17,18-trifluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 140901614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).