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),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine

C50H25N13OS — CID 58099654

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),3,5,10,12-hexaen-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),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine (PubChem CID 58099654) has the molecular formula C50H25N13OS and a molecular weight of 855.91 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),3,5,10,12-hexaen-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),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine
• PubChem CID: 58099654
• Molecular Formula: C50H25N13OS
• Molecular Weight: 855.91 g/mol
• Exact Mass: 855.20
• 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),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine
• SMILES: c1cc(-n2c3ccccc3c3cc(-c4cc(-n5c6ccnnc6c6nnccc65)cc5c4oc4cnncc45)ccc32)c2sc3ccc(-n4c5ccnnc5c5nnccc54)cc3c2c1
• InChI: InChI=1S/C50H25N13OS/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/h1-25H
• InChIKey: RQRZEQAZEXDUHH-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 156.83 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.91
LogP ≤ 5	10.86
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),3,5,10,12-hexaen-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),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine (CID 58099654) 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),3,5,10,12-hexaen-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),3,5,10,12-hexaen-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),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine is c1cc(-n2c3ccccc3c3cc(-c4cc(-n5c6ccnnc6c6nnccc65)cc5c4oc4cnncc45)ccc32)c2sc3ccc(-n4c5ccnnc5c5nnccc54)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),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine?

The InChIKey is RQRZEQAZEXDUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H25N13OS/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/h1-25H.

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),3,5,10,12-hexaen-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),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine has a molecular weight of 855.91 g/mol, XLogP of 10.86, 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),3,5,10,12-hexaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine is sourced from PubChem (CID 58099654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).