15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C28H27NS — CID 164783128

IUPAC15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCc1cc(C)cc(-c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4ccc32)c1
InChIInChI=1S/C28H27NS/c1-17-12-18(2)14-21(13-17)25-27-24(10-11-29-25)23-9-7-20-15-19(16-28(3,4)5)6-8-22(20)26(23)30-27/h6-15H,16H2,1-5H3
InChIKeyJUTMVVCDDNMWPL-UHFFFAOYSA-N
MW409.60 g/mol
LogP8.48
Rot. Bonds2

About 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 164783128) has the molecular formula C28H27NS and a molecular weight of 409.60 g/mol. Its IUPAC name is 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

Compound Name15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
PubChem CID164783128
Molecular FormulaC28H27NS
Molecular Weight409.60 g/mol
Exact Mass409.19
IUPAC Name15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCc1cc(C)cc(-c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4ccc32)c1
InChIInChI=1S/C28H27NS/c1-17-12-18(2)14-21(13-17)25-27-24(10-11-29-25)23-9-7-20-15-19(16-28(3,4)5)6-8-22(20)26(23)30-27/h6-15H,16H2,1-5H3
InChIKeyJUTMVVCDDNMWPL-UHFFFAOYSA-N
XLogP8.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene with MolForge

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Related Compounds

4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline
CID 156787409
15-[4-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxy-5-methyl-3H-thiophen-3-id-2-yl]-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;platinum(2+)
CID 171724960
6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 153428523
8-tert-butyl-4-(3,5-dimethylphenyl)benzo[f]isoquinoline
CID 155619475
15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 154599278
7-(3,5-dimethylphenyl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 169301174
4-(3,5-dimethylphenyl)-9-ethylbenzo[f]isoquinoline
CID 158944729
4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropoxy)benzo[f]isoquinoline
CID 166015696
1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 166519219
15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-methyl-17-selena-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 164777241
2-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)quinoline
CID 138464254
1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736875

Frequently Asked Questions

What is the IUPAC name of 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The IUPAC name of 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 164783128) is 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.
What is the SMILES notation for 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The canonical SMILES for 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is Cc1cc(C)cc(-c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4ccc32)c1.
What is the InChIKey of 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The InChIKey is JUTMVVCDDNMWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NS/c1-17-12-18(2)14-21(13-17)25-27-24(10-11-29-25)23-9-7-20-15-19(16-28(3,4)5)6-8-22(20)26(23)30-27/h6-15H,16H2,1-5H3.
What are the key properties of 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 409.60 g/mol, XLogP of 8.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 164783128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).