17-bromo-6,7-difluoro-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

C20H9BrF2S — CID 140901501

IUPAC17-bromo-6,7-difluoro-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)ccc5cc4c3cc2cc1F
InChIInChI=1S/C20H9BrF2S/c21-14-2-1-10-4-15-16-5-12-6-17(22)18(23)7-13(12)9-20(16)24-19(15)8-11(10)3-14/h1-9H
InChIKeyXTVJLHMQNPCNRI-UHFFFAOYSA-N
MW399.26 g/mol
LogP7.40
Rot. Bonds

About 17-bromo-6,7-difluoro-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

17-bromo-6,7-difluoro-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 140901501) has the molecular formula C20H9BrF2S and a molecular weight of 399.26 g/mol. Its IUPAC name is 17-bromo-6,7-difluoro-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 Name17-bromo-6,7-difluoro-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 CID140901501
Molecular FormulaC20H9BrF2S
Molecular Weight399.26 g/mol
Exact Mass397.96
IUPAC Name17-bromo-6,7-difluoro-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)ccc5cc4c3cc2cc1F
InChIInChI=1S/C20H9BrF2S/c21-14-2-1-10-4-15-16-5-12-6-17(22)18(23)7-13(12)9-20(16)24-19(15)8-11(10)3-14/h1-9H
InChIKeyXTVJLHMQNPCNRI-UHFFFAOYSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.26
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 17-bromo-6,7-difluoro-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 17-bromo-6,7-difluoro-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 17-bromo-6,7-difluoro-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 140901501) is 17-bromo-6,7-difluoro-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 17-bromo-6,7-difluoro-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 17-bromo-6,7-difluoro-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)ccc5cc4c3cc2cc1F.
What is the InChIKey of 17-bromo-6,7-difluoro-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 XTVJLHMQNPCNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9BrF2S/c21-14-2-1-10-4-15-16-5-12-6-17(22)18(23)7-13(12)9-20(16)24-19(15)8-11(10)3-14/h1-9H.
What are the key properties of 17-bromo-6,7-difluoro-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?
17-bromo-6,7-difluoro-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 399.26 g/mol, XLogP of 7.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-6,7-difluoro-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 140901501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).