8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C92H54N18O — CID 58099581

IUPAC8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc(-c2nc3c(c(-c4ccccn4)c2-c2ccccn2)c2c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)nc2n3-c2ccc3oc4c(-n5c6nc(-c7ccccn7)c(-c7ccccn7)c(-c7ccccn7)c6c6c(-c7ccccn7)c(-c7ccccn7)c(-c7ccccn7)nc65)cccc4c3c2)nc1
InChIInChI=1S/C92H54N18O/c1-13-42-93-58(27-1)72-76(62-31-5-17-46-97-62)84(66-35-9-21-50-101-66)105-89-80(72)81-73(59-28-2-14-43-94-59)77(63-32-6-18-47-98-63)85(67-36-10-22-51-102-67)106-90(81)109(89)55-40-41-71-57(54-55)56-26-25-39-70(88(56)111-71)110-91-82(74(60-29-3-15-44-95-60)78(64-33-7-19-48-99-64)86(107-91)68-37-11-23-52-103-68)83-75(61-30-4-16-45-96-61)79(65-34-8-20-49-100-65)87(108-92(83)110)69-38-12-24-53-104-69/h1-54H
InChIKeyLGFAQYVIPWAHSD-UHFFFAOYSA-N
MW1427.57 g/mol
LogP20.10
Rot. Bonds14

About 8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 58099581) has the molecular formula C92H54N18O and a molecular weight of 1427.57 g/mol. Its IUPAC name is 8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID58099581
Molecular FormulaC92H54N18O
Molecular Weight1427.57 g/mol
Exact Mass1426.47
IUPAC Name8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc(-c2nc3c(c(-c4ccccn4)c2-c2ccccn2)c2c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)nc2n3-c2ccc3oc4c(-n5c6nc(-c7ccccn7)c(-c7ccccn7)c(-c7ccccn7)c6c6c(-c7ccccn7)c(-c7ccccn7)c(-c7ccccn7)nc65)cccc4c3c2)nc1
InChIInChI=1S/C92H54N18O/c1-13-42-93-58(27-1)72-76(62-31-5-17-46-97-62)84(66-35-9-21-50-101-66)105-89-80(72)81-73(59-28-2-14-43-94-59)77(63-32-6-18-47-98-63)85(67-36-10-22-51-102-67)106-90(81)109(89)55-40-41-71-57(54-55)56-26-25-39-70(88(56)111-71)110-91-82(74(60-29-3-15-44-95-60)78(64-33-7-19-48-99-64)86(107-91)68-37-11-23-52-103-68)83-75(61-30-4-16-45-96-61)79(65-34-8-20-49-100-65)87(108-92(83)110)69-38-12-24-53-104-69/h1-54H
InChIKeyLGFAQYVIPWAHSD-UHFFFAOYSA-N
XLogP20.10
TPSA229.24 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.57
LogP ≤ 520.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 58099581) is 8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ccc(-c2nc3c(c(-c4ccccn4)c2-c2ccccn2)c2c(-c4ccccn4)c(-c4ccccn4)c(-c4ccccn4)nc2n3-c2ccc3oc4c(-n5c6nc(-c7ccccn7)c(-c7ccccn7)c(-c7ccccn7)c6c6c(-c7ccccn7)c(-c7ccccn7)c(-c7ccccn7)nc65)cccc4c3c2)nc1.
What is the InChIKey of 8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is LGFAQYVIPWAHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H54N18O/c1-13-42-93-58(27-1)72-76(62-31-5-17-46-97-62)84(66-35-9-21-50-101-66)105-89-80(72)81-73(59-28-2-14-43-94-59)77(63-32-6-18-47-98-63)85(67-36-10-22-51-102-67)106-90(81)109(89)55-40-41-71-57(54-55)56-26-25-39-70(88(56)111-71)110-91-82(74(60-29-3-15-44-95-60)78(64-33-7-19-48-99-64)86(107-91)68-37-11-23-52-103-68)83-75(61-30-4-16-45-96-61)79(65-34-8-20-49-100-65)87(108-92(83)110)69-38-12-24-53-104-69/h1-54H.
What are the key properties of 8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 1427.57 g/mol, XLogP of 20.10, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)dibenzofuran-2-yl]-3,4,5,11,12,13-hexapyridin-2-yl-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 58099581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).