ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C22H15F3N2OS — CID 142562265

IUPACethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESC=C.FC(F)(F)SOc1ccc2c3ccccc3n3c4ccccc4nc3c2c1
InChIInChI=1S/C20H11F3N2OS.C2H4/c21-20(22,23)27-26-12-9-10-13-14-5-1-3-7-17(14)25-18-8-4-2-6-16(18)24-19(25)15(13)11-12;1-2/h1-11H;1-2H2
InChIKeyAMDNZWGMXICFRY-UHFFFAOYSA-N
MW412.44 g/mol
LogP7.14
Rot. Bonds2

About ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 142562265) has the molecular formula C22H15F3N2OS and a molecular weight of 412.44 g/mol. Its IUPAC name is ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Nameethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID142562265
Molecular FormulaC22H15F3N2OS
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Nameethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESC=C.FC(F)(F)SOc1ccc2c3ccccc3n3c4ccccc4nc3c2c1
InChIInChI=1S/C20H11F3N2OS.C2H4/c21-20(22,23)27-26-12-9-10-13-14-5-1-3-7-17(14)25-18-8-4-2-6-16(18)24-19(25)15(13)11-12;1-2/h1-11H;1-2H2
InChIKeyAMDNZWGMXICFRY-UHFFFAOYSA-N
XLogP7.14
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

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[5-(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)naphthalen-2-yl] trifluoromethanesulfonate
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Trifluoromethanesulfonic acid 5-(2-butyl-imidazo[4,5-b]pyridin-3-yl)-naphthalen-2-yl ester
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[5-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl] trifluoromethanesulfonate
CID 54500566
[6-[4-(1-Phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 58037848
[6-[10-[3-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate
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[6-[6-(1-Phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 142562265) is ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is C=C.FC(F)(F)SOc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.
What is the InChIKey of ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is AMDNZWGMXICFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N2OS.C2H4/c21-20(22,23)27-26-12-9-10-13-14-5-1-3-7-17(14)25-18-8-4-2-6-16(18)24-19(25)15(13)11-12;1-2/h1-11H;1-2H2.
What are the key properties of ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 412.44 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 142562265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).