9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C72H38N8O2S2 — CID 142336534

IUPAC9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESc1ccc2c(c1)ccc1c3nccc(-c4cncc(-c5cncc(-c6ccnc7c6oc6c8ccccc8cc(-c8cccc9c8sc8c(-c%10cncc(-c%11cncc(-c%12ccnc%13c%12sc%12ccccc%12%13)c%11)c%10)ccnc89)c76)c5)c4)c3oc21
InChIInChI=1S/C72H38N8O2S2/c1-3-10-49-39(8-1)16-17-57-62-68(81-66(49)57)51(18-22-77-62)45-26-41(31-73-35-45)42-27-46(36-74-32-42)52-19-23-80-65-61-59(30-40-9-2-4-11-50(40)67(61)82-69(52)65)55-13-7-14-58-64-72(84-70(55)58)54(21-25-79-64)48-29-44(34-76-38-48)43-28-47(37-75-33-43)53-20-24-78-63-56-12-5-6-15-60(56)83-71(53)63/h1-38H
InChIKeyPSKIGVASUQIANC-UHFFFAOYSA-N
MW1111.28 g/mol
LogP19.36
Rot. Bonds7

About 9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 142336534) has the molecular formula C72H38N8O2S2 and a molecular weight of 1111.28 g/mol. Its IUPAC name is 9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

Compound Name9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
PubChem CID142336534
Molecular FormulaC72H38N8O2S2
Molecular Weight1111.28 g/mol
Exact Mass1110.26
IUPAC Name9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESc1ccc2c(c1)ccc1c3nccc(-c4cncc(-c5cncc(-c6ccnc7c6oc6c8ccccc8cc(-c8cccc9c8sc8c(-c%10cncc(-c%11cncc(-c%12ccnc%13c%12sc%12ccccc%12%13)c%11)c%10)ccnc89)c76)c5)c4)c3oc21
InChIInChI=1S/C72H38N8O2S2/c1-3-10-49-39(8-1)16-17-57-62-68(81-66(49)57)51(18-22-77-62)45-26-41(31-73-35-45)42-27-46(36-74-32-42)52-19-23-80-65-61-59(30-40-9-2-4-11-50(40)67(61)82-69(52)65)55-13-7-14-58-64-72(84-70(55)58)54(21-25-79-64)48-29-44(34-76-38-48)43-28-47(37-75-33-43)53-20-24-78-63-56-12-5-6-15-60(56)83-71(53)63/h1-38H
InChIKeyPSKIGVASUQIANC-UHFFFAOYSA-N
XLogP19.36
TPSA129.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.28
LogP ≤ 519.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-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

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;pentakis(iridium)
CID 157056649
8-[2-[2-[3-Methyl-5-(trifluoromethyl)phenyl]-4-pyridinyl]phenyl]-4-[4-[8-[2-[2-[3-methyl-5-(trifluoromethyl)phenyl]-4-pyridinyl]phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine;8-[2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4-[4-[8-[2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine;8-[2-[6-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]-4-[4-[8-[2-[6-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 157196051
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9,9-dimethyl-8-(2-methylpropyl)-[1]benzosilolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzofuro[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;pentakis(iridium);1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
CID 160640731
[1]Benzofuro[3,2-b]pyridin-6-yl trifluoromethanesulfonate;[1]benzothiolo[3,2-b]pyridin-6-yl trifluoromethanesulfonate;[4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate;(2-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate;(4-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate;(8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl) trifluoromethanesulfonate
CID 161437358
bis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;bis(2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine)
CID 163831782
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 163901679
6-[2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenyl]-4-[4-[4-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]phenyl]-8-[6-(3,4,5-trifluorophenyl)-4-[4-[6-(3,4,5-trifluorophenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine
CID 149471670
4-[6-[6-[12-(2-Pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2,4,6-tripyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 57958294
1-[10-([1]Benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine
CID 88857597
1-[4-[10-[4-([1]Benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 88857602
8-[9-([1]Benzothiolo[3,2-b]pyridin-8-yl)carbazol-3-yl]-[1]benzofuro[3,2-b]pyridine
CID 89850168
8-[3-[9-([1]Benzothiolo[3,2-b]pyridin-8-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-b]pyridine
CID 89850214

Frequently Asked Questions

What is the IUPAC name of 9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The IUPAC name of 9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 142336534) is 9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-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 9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The canonical SMILES for 9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is c1ccc2c(c1)ccc1c3nccc(-c4cncc(-c5cncc(-c6ccnc7c6oc6c8ccccc8cc(-c8cccc9c8sc8c(-c%10cncc(-c%11cncc(-c%12ccnc%13c%12sc%12ccccc%12%13)c%11)c%10)ccnc89)c76)c5)c4)c3oc21.
What is the InChIKey of 9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The InChIKey is PSKIGVASUQIANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H38N8O2S2/c1-3-10-49-39(8-1)16-17-57-62-68(81-66(49)57)51(18-22-77-62)45-26-41(31-73-35-45)42-27-46(36-74-32-42)52-19-23-80-65-61-59(30-40-9-2-4-11-50(40)67(61)82-69(52)65)55-13-7-14-58-64-72(84-70(55)58)54(21-25-79-64)48-29-44(34-76-38-48)43-28-47(37-75-33-43)53-20-24-78-63-56-12-5-6-15-60(56)83-71(53)63/h1-38H.
What are the key properties of 9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-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 1111.28 g/mol, XLogP of 19.36, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[5-[5-([1]benzothiolo[3,2-b]pyridin-4-yl)-3-pyridinyl]-3-pyridinyl]-[1]benzothiolo[3,2-b]pyridin-6-yl]-15-[5-[5-(17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-15-yl)-3-pyridinyl]-3-pyridinyl]-17-oxa-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 142336534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).