8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine

C50H27N13OS — CID 70805800

About 8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine

8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine (PubChem CID 70805800) has the molecular formula C50H27N13OS and a molecular weight of 857.92 g/mol. Its IUPAC name is 8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine.

Molecular Properties

• Compound Name: 8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine
• PubChem CID: 70805800
• Molecular Formula: C50H27N13OS
• Molecular Weight: 857.92 g/mol
• Exact Mass: 857.22
• IUPAC Name: 8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine
• SMILES: c1cc(-n2c3ccccc3c3cc(-c4cc(-n5c6ccnnc6c6nnccc65)cc5c4oc4cnncc45)ccc32)c2sc3ccc(-n4c5c(c6nnccc64)N=NCC5)cc3c2c1
• InChI: InChI=1S/C50H27N13OS/c1-2-6-36-29(4-1)32-20-26(31-22-28(23-34-35-24-55-56-25-43(35)64-49(31)34)62-40-14-18-53-59-47(40)48-41(62)15-19-54-60-48)8-10-37(32)63(36)42-7-3-5-30-33-21-27(9-11-44(33)65-50(30)42)61-38-12-16-51-57-45(38)46-39(61)13-17-52-58-46/h1-12,14-16,18-25H,13,17H2
• InChIKey: LZQUSLJSAHKBCW-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 155.77 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.92
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine?

The IUPAC name of 8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine (CID 70805800) is 8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine.

What is the SMILES notation for 8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine?

The canonical SMILES for 8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine is c1cc(-n2c3ccccc3c3cc(-c4cc(-n5c6ccnnc6c6nnccc65)cc5c4oc4cnncc45)ccc32)c2sc3ccc(-n4c5c(c6nnccc64)N=NCC5)cc3c2c1.

What is the InChIKey of 8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine?

The InChIKey is LZQUSLJSAHKBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N13OS/c1-2-6-36-29(4-1)32-20-26(31-22-28(23-34-35-24-55-56-25-43(35)64-49(31)34)62-40-14-18-53-59-47(40)48-41(62)15-19-54-60-48)8-10-37(32)63(36)42-7-3-5-30-33-21-27(9-11-44(33)65-50(30)42)61-38-12-16-51-57-45(38)46-39(61)13-17-52-58-46/h1-12,14-16,18-25H,13,17H2.

What are the key properties of 8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine?

8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine has a molecular weight of 857.92 g/mol, XLogP of 11.56, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine is sourced from PubChem (CID 70805800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).