8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene

C44H26N10 — CID 139407393

About 8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene

8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene (PubChem CID 139407393) has the molecular formula C44H26N10 and a molecular weight of 694.76 g/mol. Its IUPAC name is 8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene.

Molecular Properties

• Compound Name: 8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene
• PubChem CID: 139407393
• Molecular Formula: C44H26N10
• Molecular Weight: 694.76 g/mol
• Exact Mass: 694.23
• IUPAC Name: 8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene
• SMILES: c1cc(-n2c3ccc(-n4c5cccnc5n5c6ncccc6cc45)cc3n3c4cccnc4cc23)cc(-n2c3ccccc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C44H26N10/c1-2-13-33-31(12-1)48-44-51(35-14-3-4-15-36(35)53(33)44)29-11-5-10-28(24-29)49-37-19-18-30(25-39(37)52-34-16-7-20-45-32(34)26-41(49)52)50-38-17-8-22-47-43(38)54-40(50)23-27-9-6-21-46-42(27)54/h1-26H
• InChIKey: DEMIYERRLIZPPE-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 79.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.76
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene?

The IUPAC name of 8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene (CID 139407393) is 8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene.

What is the SMILES notation for 8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene?

The canonical SMILES for 8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene is c1cc(-n2c3ccc(-n4c5cccnc5n5c6ncccc6cc45)cc3n3c4cccnc4cc23)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.

What is the InChIKey of 8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene?

The InChIKey is DEMIYERRLIZPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N10/c1-2-13-33-31(12-1)48-44-51(35-14-3-4-15-36(35)53(33)44)29-11-5-10-28(24-29)49-37-19-18-30(25-39(37)52-34-16-7-20-45-32(34)26-41(49)52)50-38-17-8-22-47-43(38)54-40(50)23-27-9-6-21-46-42(27)54/h1-26H.

What are the key properties of 8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene?

8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene has a molecular weight of 694.76 g/mol, XLogP of 9.32, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[10-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11(16),12,14-heptaen-14-yl]-1,3,8,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene is sourced from PubChem (CID 139407393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).