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

C60H40N6OS — CID 58501587

IUPAC8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(-c2cccc(-n3c4cnccc4c4ccncc43)c2)cc2c1oc1c(C)cc(-c3cc(C)c4sc5c(C)cc(-c6cccc(-n7c8cnccc8c8ccncc87)c6)cc5c4c3)cc12
InChIInChI=1S/C60H40N6OS/c1-33-19-39(37-7-5-9-43(23-37)65-53-29-61-15-11-45(53)46-12-16-62-30-54(46)65)25-49-50-26-41(20-34(2)58(50)67-57(33)49)42-22-36(4)60-52(28-42)51-27-40(21-35(3)59(51)68-60)38-8-6-10-44(24-38)66-55-31-63-17-13-47(55)48-14-18-64-32-56(48)66/h5-32H,1-4H3
InChIKeyJIYSGSKKQKWJIJ-UHFFFAOYSA-N
MW893.09 g/mol
LogP15.96
Rot. Bonds5

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

8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58501587) has the molecular formula C60H40N6OS and a molecular weight of 893.09 g/mol. Its IUPAC name is 8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58501587
Molecular FormulaC60H40N6OS
Molecular Weight893.09 g/mol
Exact Mass892.30
IUPAC Name8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(-c2cccc(-n3c4cnccc4c4ccncc43)c2)cc2c1oc1c(C)cc(-c3cc(C)c4sc5c(C)cc(-c6cccc(-n7c8cnccc8c8ccncc87)c6)cc5c4c3)cc12
InChIInChI=1S/C60H40N6OS/c1-33-19-39(37-7-5-9-43(23-37)65-53-29-61-15-11-45(53)46-12-16-62-30-54(46)65)25-49-50-26-41(20-34(2)58(50)67-57(33)49)42-22-36(4)60-52(28-42)51-27-40(21-35(3)59(51)68-60)38-8-6-10-44(24-38)66-55-31-63-17-13-47(55)48-14-18-64-32-56(48)66/h5-32H,1-4H3
InChIKeyJIYSGSKKQKWJIJ-UHFFFAOYSA-N
XLogP15.96
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.09
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58501587) is 8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc(-c2cccc(-n3c4cnccc4c4ccncc43)c2)cc2c1oc1c(C)cc(-c3cc(C)c4sc5c(C)cc(-c6cccc(-n7c8cnccc8c8ccncc87)c6)cc5c4c3)cc12.
What is the InChIKey of 8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is JIYSGSKKQKWJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N6OS/c1-33-19-39(37-7-5-9-43(23-37)65-53-29-61-15-11-45(53)46-12-16-62-30-54(46)65)25-49-50-26-41(20-34(2)58(50)67-57(33)49)42-22-36(4)60-52(28-42)51-27-40(21-35(3)59(51)68-60)38-8-6-10-44(24-38)66-55-31-63-17-13-47(55)48-14-18-64-32-56(48)66/h5-32H,1-4H3.
What are the key properties of 8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 893.09 g/mol, XLogP of 15.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[8-[4,6-dimethyl-8-[3-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-2-yl]-4,6-dimethyldibenzothiophen-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58501587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).