8-[3-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C68H40N6O2S — CID 144585595

About 8-[3-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[3-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 144585595) has the molecular formula C68H40N6O2S and a molecular weight of 1005.18 g/mol. Its IUPAC name is 8-[3-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]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-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 144585595
• Molecular Formula: C68H40N6O2S
• Molecular Weight: 1005.18 g/mol
• Exact Mass: 1004.29
• IUPAC Name: 8-[3-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: C1=CC2c3cccc(-c4cccc(-n5c6ccncc6c6cnccc65)c4)c3OC2C(c2cccc3c2sc2c(-c4cccc5c4oc4c(-c6cccc(-n7c8ccncc8c8cnccc87)c6)cccc45)cccc23)=C1
• InChI: InChI=1S/C68H40N6O2S/c1-9-39(33-41(11-1)73-59-25-29-69-35-55(59)56-36-70-30-26-60(56)73)43-13-3-15-45-47-17-5-19-49(65(47)75-63(43)45)51-21-7-23-53-54-24-8-22-52(68(54)77-67(51)53)50-20-6-18-48-46-16-4-14-44(64(46)76-66(48)50)40-10-2-12-42(34-40)74-61-27-31-71-37-57(61)58-38-72-32-28-62(58)74/h1-38,47,65H
• InChIKey: FASADAAZKPWINM-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 83.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.18
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[3-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]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-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 144585595) is 8-[3-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]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-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]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-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is C1=CC2c3cccc(-c4cccc(-n5c6ccncc6c6cnccc65)c4)c3OC2C(c2cccc3c2sc2c(-c4cccc5c4oc4c(-c6cccc(-n7c8ccncc8c8cnccc87)c6)cccc45)cccc23)=C1.

What is the InChIKey of 8-[3-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is FASADAAZKPWINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N6O2S/c1-9-39(33-41(11-1)73-59-25-29-69-35-55(59)56-36-70-30-26-60(56)73)43-13-3-15-45-47-17-5-19-49(65(47)75-63(43)45)51-21-7-23-53-54-24-8-22-52(68(54)77-67(51)53)50-20-6-18-48-46-16-4-14-44(64(46)76-66(48)50)40-10-2-12-42(34-40)74-61-27-31-71-37-57(61)58-38-72-32-28-62(58)74/h1-38,47,65H.

What are the key properties of 8-[3-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-[3-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]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 1005.18 g/mol, XLogP of 17.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[6-[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]-4a,9b-dihydrodibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]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 144585595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).