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

C28H24N2S — CID 171581251

IUPAC15-(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
SMILESCC(C)(C)c1cc(-c2ncnc3c4c(sc23)-c2ccccc2CC4)cc2ccccc12
InChIInChI=1S/C28H24N2S/c1-28(2,3)23-15-19(14-18-9-5-6-10-20(18)23)24-27-25(30-16-29-24)22-13-12-17-8-4-7-11-21(17)26(22)31-27/h4-11,14-16H,12-13H2,1-3H3
InChIKeyPWLWXBJABBYISX-UHFFFAOYSA-N
MW420.58 g/mol
LogP7.57
Rot. Bonds1

About 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

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 (PubChem CID 171581251) has the molecular formula C28H24N2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-(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
PubChem CID171581251
Molecular FormulaC28H24N2S
Molecular Weight420.58 g/mol
Exact Mass420.17
IUPAC Name15-(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
SMILESCC(C)(C)c1cc(-c2ncnc3c4c(sc23)-c2ccccc2CC4)cc2ccccc12
InChIInChI=1S/C28H24N2S/c1-28(2,3)23-15-19(14-18-9-5-6-10-20(18)23)24-27-25(30-16-29-24)22-13-12-17-8-4-7-11-21(17)26(22)31-27/h4-11,14-16H,12-13H2,1-3H3
InChIKeyPWLWXBJABBYISX-UHFFFAOYSA-N
XLogP7.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

4-(4-tert-butylnaphthalen-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine
CID 163493015
12-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11,13,15-heptaene
CID 171581349
15-(4-tert-butyl-1H-naphthalen-1-id-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;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581250
4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164783347
7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine
CID 171578898
4-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dimethyl-1-benzosilol-5-yl)-7-methylthieno[3,2-d]pyrimidine
CID 176748895
4-(4-tert-butylnaphthalen-2-yl)-8-(2-methylpropyl)-5,6-dihydrobenzo[h]quinazoline
CID 171450283
4-(4-tert-butylnaphthalen-2-yl)-6-propan-2-ylthieno[3,2-d]pyrimidine
CID 153428560
4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine
CID 163430215
4-(4-tert-butylnaphthalen-2-yl)benzo[g]pteridine
CID 156629468
4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176623383
13-(4-tert-butylnaphthalen-2-yl)-6-(2-methylpropyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene
CID 171581324

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2ncnc3c4c(sc23)-c2ccccc2CC4)cc2ccccc12.
What is the InChIKey of 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?
The InChIKey is PWLWXBJABBYISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2S/c1-28(2,3)23-15-19(14-18-9-5-6-10-20(18)23)24-27-25(30-16-29-24)22-13-12-17-8-4-7-11-21(17)26(22)31-27/h4-11,14-16H,12-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 420.58 g/mol, XLogP of 7.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171581251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).