8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C23H17NS — CID 153305774

IUPAC8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESCSc1ccccc1N1c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C23H17NS/c1-25-22-15-5-4-13-20(22)24-19-12-3-2-10-17(19)18-11-6-8-16-9-7-14-21(24)23(16)18/h2-15H,1H3
InChIKeyNWBHNZJSHXCGHB-UHFFFAOYSA-N
MW339.46 g/mol
LogP7.01
Rot. Bonds2

About 8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 153305774) has the molecular formula C23H17NS and a molecular weight of 339.46 g/mol. Its IUPAC name is 8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID153305774
Molecular FormulaC23H17NS
Molecular Weight339.46 g/mol
Exact Mass339.11
IUPAC Name8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESCSc1ccccc1N1c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C23H17NS/c1-25-22-15-5-4-13-20(22)24-19-12-3-2-10-17(19)18-11-6-8-16-9-7-14-21(24)23(16)18/h2-15H,1H3
InChIKeyNWBHNZJSHXCGHB-UHFFFAOYSA-N
XLogP7.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

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CID 153305764
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CID 708768
8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170369871
1-methylsulfanylbenzo[cd]indol-2-one
CID 174262540
N-[4-[4-(8-naphthalen-1-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 118532737
8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155789104
fluoranthene
CID 139203734
8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170369883
8-(4-dibenzothiophen-1-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155788999
1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene
CID 170236372

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 153305774) is 8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is CSc1ccccc1N1c2ccccc2-c2cccc3cccc1c23.
What is the InChIKey of 8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is NWBHNZJSHXCGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NS/c1-25-22-15-5-4-13-20(22)24-19-12-3-2-10-17(19)18-11-6-8-16-9-7-14-21(24)23(16)18/h2-15H,1H3.
What are the key properties of 8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 339.46 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylsulfanylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 153305774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).