15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

C24H20N2S — CID 168816028

IUPAC15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESCC(C)(C)c1ccc(-c2ncnc3c2sc2c4ccccc4ccc32)cc1
InChIInChI=1S/C24H20N2S/c1-24(2,3)17-11-8-16(9-12-17)20-23-21(26-14-25-20)19-13-10-15-6-4-5-7-18(15)22(19)27-23/h4-14H,1-3H3
InChIKeyHLUGZXRTUJYYFE-UHFFFAOYSA-N
MW368.50 g/mol
LogP6.96
Rot. Bonds1

About 15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (PubChem CID 168816028) has the molecular formula C24H20N2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.

Molecular Properties

Compound Name15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
PubChem CID168816028
Molecular FormulaC24H20N2S
Molecular Weight368.50 g/mol
Exact Mass368.13
IUPAC Name15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESCC(C)(C)c1ccc(-c2ncnc3c2sc2c4ccccc4ccc32)cc1
InChIInChI=1S/C24H20N2S/c1-24(2,3)17-11-8-16(9-12-17)20-23-21(26-14-25-20)19-13-10-15-6-4-5-7-18(15)22(19)27-23/h4-14H,1-3H3
InChIKeyHLUGZXRTUJYYFE-UHFFFAOYSA-N
XLogP6.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene with MolForge

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Related Compounds

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CID 176623383
12-(4-tert-butylphenyl)-17,17-dimethyl-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816654
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12-[4-(2-deuteriopropan-2-yl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816089
15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
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[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
CID 176855199
4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
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15-(4-tert-butylnaphthalen-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene
CID 171581251

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The IUPAC name of 15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (CID 168816028) is 15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.
What is the SMILES notation for 15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The canonical SMILES for 15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is CC(C)(C)c1ccc(-c2ncnc3c2sc2c4ccccc4ccc32)cc1.
What is the InChIKey of 15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The InChIKey is HLUGZXRTUJYYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2S/c1-24(2,3)17-11-8-16(9-12-17)20-23-21(26-14-25-20)19-13-10-15-6-4-5-7-18(15)22(19)27-23/h4-14H,1-3H3.
What are the key properties of 15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene has a molecular weight of 368.50 g/mol, XLogP of 6.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is sourced from PubChem (CID 168816028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).