6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

C25H12BF3OS2 — CID 157106037

IUPAC6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
SMILESFC(F)(F)c1ccc(-c2ccc3c4c2Oc2cccc5c2B4c2c(cccc2S3)S5)cc1
InChIInChI=1S/C25H12BF3OS2/c27-25(28,29)14-9-7-13(8-10-14)15-11-12-20-23-24(15)30-16-3-1-4-17-21(16)26(23)22-18(31-17)5-2-6-19(22)32-20/h1-12H
InChIKeyWUNATUTYANFTPY-UHFFFAOYSA-N
MW460.31 g/mol
LogP5.92
Rot. Bonds1

About 6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (PubChem CID 157106037) has the molecular formula C25H12BF3OS2 and a molecular weight of 460.31 g/mol. Its IUPAC name is 6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
PubChem CID157106037
Molecular FormulaC25H12BF3OS2
Molecular Weight460.31 g/mol
Exact Mass460.04
IUPAC Name6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
SMILESFC(F)(F)c1ccc(-c2ccc3c4c2Oc2cccc5c2B4c2c(cccc2S3)S5)cc1
InChIInChI=1S/C25H12BF3OS2/c27-25(28,29)14-9-7-13(8-10-14)15-11-12-20-23-24(15)30-16-3-1-4-17-21(16)26(23)22-18(31-17)5-2-6-19(22)32-20/h1-12H
InChIKeyWUNATUTYANFTPY-UHFFFAOYSA-N
XLogP5.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.31
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

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CID 144879617
2-chloro-1,3-difluoro-4-[4-(trifluoromethyl)phenyl]benzene
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2,4-dichloro-1-[4-(trifluoromethyl)phenyl]benzene
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1-fluoro-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]benzene
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31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene
CID 176830476
10-(2-phenylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123411535

Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (CID 157106037) is 6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is FC(F)(F)c1ccc(-c2ccc3c4c2Oc2cccc5c2B4c2c(cccc2S3)S5)cc1.
What is the InChIKey of 6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is WUNATUTYANFTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12BF3OS2/c27-25(28,29)14-9-7-13(8-10-14)15-11-12-20-23-24(15)30-16-3-1-4-17-21(16)26(23)22-18(31-17)5-2-6-19(22)32-20/h1-12H.
What are the key properties of 6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?
6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 460.31 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethyl)phenyl]-8-oxa-14,22-dithia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 157106037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).