15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

C41H38N2OS — CID 164939776

IUPAC15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESCC(C)(C)Cc1ccc2cc3sc4c(-c5cccc(Oc6cccc(-c7cc(C(C)(C)C)ccn7)c6)c5)nccc4c3cc2c1
InChIInChI=1S/C41H38N2OS/c1-40(2,3)25-26-13-14-27-23-37-35(22-30(27)19-26)34-16-18-43-38(39(34)45-37)29-10-8-12-33(21-29)44-32-11-7-9-28(20-32)36-24-31(15-17-42-36)41(4,5)6/h7-24H,25H2,1-6H3
InChIKeyBQFGVTDAEOTOEI-UHFFFAOYSA-N
MW606.84 g/mol
LogP12.01
Rot. Bonds5

About 15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (PubChem CID 164939776) has the molecular formula C41H38N2OS and a molecular weight of 606.84 g/mol. Its IUPAC name is 15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.

Molecular Properties

Compound Name15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
PubChem CID164939776
Molecular FormulaC41H38N2OS
Molecular Weight606.84 g/mol
Exact Mass606.27
IUPAC Name15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESCC(C)(C)Cc1ccc2cc3sc4c(-c5cccc(Oc6cccc(-c7cc(C(C)(C)C)ccn7)c6)c5)nccc4c3cc2c1
InChIInChI=1S/C41H38N2OS/c1-40(2,3)25-26-13-14-27-23-37-35(22-30(27)19-26)34-16-18-43-38(39(34)45-37)29-10-8-12-33(21-29)44-32-11-7-9-28(20-32)36-24-31(15-17-42-36)41(4,5)6/h7-24H,25H2,1-6H3
InChIKeyBQFGVTDAEOTOEI-UHFFFAOYSA-N
XLogP12.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene with MolForge

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Related Compounds

2-[2-[6-[2-[2-[(E)-[(E)-[1]benzothiolo[3,2-b]pyridin-7-ylmethylidenehydrazinylidene]methyl]-4-[[4-[4-[4-(3-ethyloxetan-3-yl)butyl]cyclohexyl]cyclohexyl]methoxy]phenyl]ethynyl]-1-fluoronaphthalen-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
CID 153465497
3,9,19-Trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722196
3,19-Dimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722474
7-Tert-butyl-11-(2,6-difluorophenyl)-21,21,24,24-tetramethyl-17-oxa-3-thia-11,15-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
CID 168076683
1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-3H-naphthalen-3-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;platinum(2+)
CID 176623414
4-Phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline
CID 138971683
15-[3-(3-Pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 164939697
12-Fluoro-15-[3-[(6-phenyl-2-pyridinyl)oxy]phenyl]-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 164939774
1-(1,1,2,2-Tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 165167915
3-Methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 165167941
6-(2-Methylbenzo[e][1]benzothiol-5-yl)-2-[(6-phenyl-2-pyridinyl)oxy]-3-(trifluoromethyl)pyridine
CID 165167971
8-Methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 165168098

Frequently Asked Questions

What is the IUPAC name of 15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The IUPAC name of 15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (CID 164939776) is 15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.
What is the SMILES notation for 15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The canonical SMILES for 15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is CC(C)(C)Cc1ccc2cc3sc4c(-c5cccc(Oc6cccc(-c7cc(C(C)(C)C)ccn7)c6)c5)nccc4c3cc2c1.
What is the InChIKey of 15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The InChIKey is BQFGVTDAEOTOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2OS/c1-40(2,3)25-26-13-14-27-23-37-35(22-30(27)19-26)34-16-18-43-38(39(34)45-37)29-10-8-12-33(21-29)44-32-11-7-9-28(20-32)36-24-31(15-17-42-36)41(4,5)6/h7-24H,25H2,1-6H3.
What are the key properties of 15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene has a molecular weight of 606.84 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is sourced from PubChem (CID 164939776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).