8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C69H42N6O2S — CID 144536754

About 8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 144536754) has the molecular formula C69H42N6O2S and a molecular weight of 1019.20 g/mol. Its IUPAC name is 8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 144536754
• Molecular Formula: C69H42N6O2S
• Molecular Weight: 1019.20 g/mol
• Exact Mass: 1018.31
• IUPAC Name: 8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: C=Cc1c(/C(=C\C)c2cccc(-n3c4ccncc4c4cnccc43)c2)oc2c(-c3cccc4c3sc3c(-c5cccc6c5oc5c(-c7cccc(-n8c9ccncc9c9cnccc98)c7)cccc56)cccc34)cccc12
• InChI: InChI=1S/C69H42N6O2S/c1-3-44(40-12-5-14-42(34-40)74-60-26-30-70-36-56(60)57-37-71-31-27-61(57)74)64-45(4-2)47-17-8-20-50(66(47)76-64)52-22-10-24-54-55-25-11-23-53(69(55)78-68(52)54)51-21-9-19-49-48-18-7-16-46(65(48)77-67(49)51)41-13-6-15-43(35-41)75-62-28-32-72-38-58(62)59-39-73-33-29-63(59)75/h3-39H,2H2,1H3/b44-3-
• InChIKey: MYVDLKYXDNIJHO-BZSBRAKDSA-N
• XLogP: 18.57
• TPSA: 87.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.20
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 144536754) is 8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is C=Cc1c(/C(=C\C)c2cccc(-n3c4ccncc4c4cnccc43)c2)oc2c(-c3cccc4c3sc3c(-c5cccc6c5oc5c(-c7cccc(-n8c9ccncc9c9cnccc98)c7)cccc56)cccc34)cccc12.

What is the InChIKey of 8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is MYVDLKYXDNIJHO-BZSBRAKDSA-N. The full InChI is InChI=1S/C69H42N6O2S/c1-3-44(40-12-5-14-42(34-40)74-60-26-30-70-36-56(60)57-37-71-31-27-61(57)74)64-45(4-2)47-17-8-20-50(66(47)76-64)52-22-10-24-54-55-25-11-23-53(69(55)78-68(52)54)51-21-9-19-49-48-18-7-16-46(65(48)77-67(49)51)41-13-6-15-43(35-41)75-62-28-32-72-38-58(62)59-39-73-33-29-63(59)75/h3-39H,2H2,1H3/b44-3-.

What are the key properties of 8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1019.20 g/mol, XLogP of 18.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[(Z)-1-[3-ethenyl-7-[6-[6-[3-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]-1-benzofuran-2-yl]prop-1-enyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 144536754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).