8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C40H36N2OS — CID 168721248

IUPAC8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESCC(C)(C)c1cc(Oc2cc3c4nccc(-c5ccccc5)c4sc3c3ccccc23)cc(-c2cc(C(C)(C)C)ccn2)c1
InChIInChI=1S/C40H36N2OS/c1-39(2,3)27-16-18-41-34(23-27)26-20-28(40(4,5)6)22-29(21-26)43-35-24-33-36-38(44-37(33)32-15-11-10-14-31(32)35)30(17-19-42-36)25-12-8-7-9-13-25/h7-24H,1-6H3
InChIKeyJASSQQFYWKGADE-UHFFFAOYSA-N
MW592.81 g/mol
LogP11.72
Rot. Bonds4

About 8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 168721248) has the molecular formula C40H36N2OS and a molecular weight of 592.81 g/mol. Its IUPAC name is 8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

Compound Name8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
PubChem CID168721248
Molecular FormulaC40H36N2OS
Molecular Weight592.81 g/mol
Exact Mass592.25
IUPAC Name8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESCC(C)(C)c1cc(Oc2cc3c4nccc(-c5ccccc5)c4sc3c3ccccc23)cc(-c2cc(C(C)(C)C)ccn2)c1
InChIInChI=1S/C40H36N2OS/c1-39(2,3)27-16-18-41-34(23-27)26-20-28(40(4,5)6)22-29(21-26)43-35-24-33-36-38(44-37(33)32-15-11-10-14-31(32)35)30(17-19-42-36)25-12-8-7-9-13-25/h7-24H,1-6H3
InChIKeyJASSQQFYWKGADE-UHFFFAOYSA-N
XLogP11.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene with MolForge

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Related Compounds

3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]
CID 143670300
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
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
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
[7-[4-(3-Isoquinolin-3-ylphenoxy)naphthalen-2-yl]-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridin-4-yl]-trimethylsilane
CID 168129787
2-Tert-butyl-15-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-17-thia-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 168721180
6-[3-Methyl-5-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 169025606
6-[3-Methyl-5-(3-pyridin-2-ylphenoxy)phenyl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 169025653

Frequently Asked Questions

What is the IUPAC name of 8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The IUPAC name of 8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 168721248) is 8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.
What is the SMILES notation for 8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The canonical SMILES for 8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is CC(C)(C)c1cc(Oc2cc3c4nccc(-c5ccccc5)c4sc3c3ccccc23)cc(-c2cc(C(C)(C)C)ccn2)c1.
What is the InChIKey of 8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The InChIKey is JASSQQFYWKGADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2OS/c1-39(2,3)27-16-18-41-34(23-27)26-20-28(40(4,5)6)22-29(21-26)43-35-24-33-36-38(44-37(33)32-15-11-10-14-31(32)35)30(17-19-42-36)25-12-8-7-9-13-25/h7-24H,1-6H3.
What are the key properties of 8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene has a molecular weight of 592.81 g/mol, XLogP of 11.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-tert-butyl-5-(4-tert-butyl-2-pyridinyl)phenoxy]-15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is sourced from PubChem (CID 168721248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).