13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile

C19H11BF2N4S — CID 139193566

IUPAC13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile
SMILESN#CC1=NN(c2cccc3ccccc23)[B-](F)(F)[n+]2c1sc1ccccc12
InChIInChI=1S/C19H11BF2N4S/c21-20(22)25-17-9-3-4-11-18(17)27-19(25)15(12-23)24-26(20)16-10-5-7-13-6-1-2-8-14(13)16/h1-11H
InChIKeyVSVWUIPASMSCRH-UHFFFAOYSA-N
MW376.20 g/mol
LogP4.31
Rot. Bonds1

About 13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile

13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile (PubChem CID 139193566) has the molecular formula C19H11BF2N4S and a molecular weight of 376.20 g/mol. Its IUPAC name is 13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile.

Molecular Properties

Compound Name13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile
PubChem CID139193566
Molecular FormulaC19H11BF2N4S
Molecular Weight376.20 g/mol
Exact Mass376.08
IUPAC Name13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile
SMILESN#CC1=NN(c2cccc3ccccc23)[B-](F)(F)[n+]2c1sc1ccccc12
InChIInChI=1S/C19H11BF2N4S/c21-20(22)25-17-9-3-4-11-18(17)27-19(25)15(12-23)24-26(20)16-10-5-7-13-6-1-2-8-14(13)16/h1-11H
InChIKeyVSVWUIPASMSCRH-UHFFFAOYSA-N
XLogP4.31
TPSA43.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile with MolForge

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Related Compounds

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CID 145009901
naphthalene-1-carbonitrile;sulfane
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9-naphthalen-1-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503133
9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
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2-naphthalen-1-yltriazole
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9-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole-3-carbonitrile
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4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 172500155
2-(2-thia-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-yl)benzene-1,3-dicarbonitrile
CID 145009881
2-(2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-yl)benzene-1,3-dicarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile?
The IUPAC name of 13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile (CID 139193566) is 13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile.
What is the SMILES notation for 13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile?
The canonical SMILES for 13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile is N#CC1=NN(c2cccc3ccccc23)[B-](F)(F)[n+]2c1sc1ccccc12.
What is the InChIKey of 13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile?
The InChIKey is VSVWUIPASMSCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BF2N4S/c21-20(22)25-17-9-3-4-11-18(17)27-19(25)15(12-23)24-26(20)16-10-5-7-13-6-1-2-8-14(13)16/h1-11H.
What are the key properties of 13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile?
13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile has a molecular weight of 376.20 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-difluoro-12-naphthalen-1-yl-8-thia-11,12-diaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10-pentaene-10-carbonitrile is sourced from PubChem (CID 139193566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).