4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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

C75H43N9O2SSi — CID 123961611

IUPAC4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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
SMILESc1ccc(-c2ccc3c(c2)-c2nc(-c4cccc5c4oc4c(-c6cccc7c6oc6c(-c8cnc9sc%10ncc(-c%11c(-c%12ccncc%12)cc(-c%12ccncc%12)cc%11-c%11ccncc%11)cc%10c9n8)cccc67)cccc45)cnc2[SiH2]3)c(-c2ccncc2)c1
InChIInChI=1S/C75H43N9O2SSi/c1-2-8-50(49(7-1)43-21-29-77-30-22-43)46-17-18-65-61(35-46)68-75(88-65)82-41-64(84-68)58-16-6-14-56-54-12-4-10-52(70(54)86-72(56)58)51-9-3-11-53-55-13-5-15-57(71(55)85-69(51)53)63-40-81-74-67(83-63)62-38-48(39-80-73(62)87-74)66-59(44-23-31-78-32-24-44)36-47(42-19-27-76-28-20-42)37-60(66)45-25-33-79-34-26-45/h1-41H,88H2
InChIKeyXGWUUDBGOHLICQ-UHFFFAOYSA-N
MW1162.38 g/mol
LogP16.51
Rot. Bonds9

About 4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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

4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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 (PubChem CID 123961611) has the molecular formula C75H43N9O2SSi and a molecular weight of 1162.38 g/mol. Its IUPAC name is 4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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.

Molecular Properties

Compound Name4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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
PubChem CID123961611
Molecular FormulaC75H43N9O2SSi
Molecular Weight1162.38 g/mol
Exact Mass1161.30
IUPAC Name4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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
SMILESc1ccc(-c2ccc3c(c2)-c2nc(-c4cccc5c4oc4c(-c6cccc7c6oc6c(-c8cnc9sc%10ncc(-c%11c(-c%12ccncc%12)cc(-c%12ccncc%12)cc%11-c%11ccncc%11)cc%10c9n8)cccc67)cccc45)cnc2[SiH2]3)c(-c2ccncc2)c1
InChIInChI=1S/C75H43N9O2SSi/c1-2-8-50(49(7-1)43-21-29-77-30-22-43)46-17-18-65-61(35-46)68-75(88-65)82-41-64(84-68)58-16-6-14-56-54-12-4-10-52(70(54)86-72(56)58)51-9-3-11-53-55-13-5-15-57(71(55)85-69(51)53)63-40-81-74-67(83-63)62-38-48(39-80-73(62)87-74)66-59(44-23-31-78-32-24-44)36-47(42-19-27-76-28-20-42)37-60(66)45-25-33-79-34-26-45/h1-41H,88H2
InChIKeyXGWUUDBGOHLICQ-UHFFFAOYSA-N
XLogP16.51
TPSA142.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.38
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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?
The IUPAC name of 4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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 123961611) is 4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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.
What is the SMILES notation for 4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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?
The canonical SMILES for 4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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 is c1ccc(-c2ccc3c(c2)-c2nc(-c4cccc5c4oc4c(-c6cccc7c6oc6c(-c8cnc9sc%10ncc(-c%11c(-c%12ccncc%12)cc(-c%12ccncc%12)cc%11-c%11ccncc%11)cc%10c9n8)cccc67)cccc45)cnc2[SiH2]3)c(-c2ccncc2)c1.
What is the InChIKey of 4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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?
The InChIKey is XGWUUDBGOHLICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H43N9O2SSi/c1-2-8-50(49(7-1)43-21-29-77-30-22-43)46-17-18-65-61(35-46)68-75(88-65)82-41-64(84-68)58-16-6-14-56-54-12-4-10-52(70(54)86-72(56)58)51-9-3-11-53-55-13-5-15-57(71(55)85-69(51)53)63-40-81-74-67(83-63)62-38-48(39-80-73(62)87-74)66-59(44-23-31-78-32-24-44)36-47(42-19-27-76-28-20-42)37-60(66)45-25-33-79-34-26-45/h1-41H,88H2.
What are the key properties of 4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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?
4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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 has a molecular weight of 1162.38 g/mol, XLogP of 16.51, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[8-(2-pyridin-4-ylphenyl)-5H-[1]benzosilolo[2,3-b]pyrazin-2-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 is sourced from PubChem (CID 123961611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).