2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole

C51H29N9O — CID 121420236

IUPAC2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole
SMILESc1ccc2c(c1)nc1n(-c3ccc4c(c3)n3c5ccccc5nc3n4-c3ccc4oc5cccc(-n6c7ccccc7n7c8ccccc8nc67)c5c4c3)c3ccccc3n21
InChIInChI=1S/C51H29N9O/c1-4-15-36-33(12-1)52-49-56(39-18-7-8-19-40(39)57(36)49)31-24-26-43-45(29-31)59-38-17-6-3-14-35(38)53-50(59)55(43)30-25-27-46-32(28-30)48-44(22-11-23-47(48)61-46)60-42-21-10-9-20-41(42)58-37-16-5-2-13-34(37)54-51(58)60/h1-29H
InChIKeyCDZDQMRRQLSZGN-UHFFFAOYSA-N
MW783.86 g/mol
LogP11.82
Rot. Bonds3

About 2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole

2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 121420236) has the molecular formula C51H29N9O and a molecular weight of 783.86 g/mol. Its IUPAC name is 2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole
PubChem CID121420236
Molecular FormulaC51H29N9O
Molecular Weight783.86 g/mol
Exact Mass783.25
IUPAC Name2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole
SMILESc1ccc2c(c1)nc1n(-c3ccc4c(c3)n3c5ccccc5nc3n4-c3ccc4oc5cccc(-n6c7ccccc7n7c8ccccc8nc67)c5c4c3)c3ccccc3n21
InChIInChI=1S/C51H29N9O/c1-4-15-36-33(12-1)52-49-56(39-18-7-8-19-40(39)57(36)49)31-24-26-43-45(29-31)59-38-17-6-3-14-35(38)53-50(59)55(43)30-25-27-46-32(28-30)48-44(22-11-23-47(48)61-46)60-42-21-10-9-20-41(42)58-37-16-5-2-13-34(37)54-51(58)60/h1-29H
InChIKeyCDZDQMRRQLSZGN-UHFFFAOYSA-N
XLogP11.82
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.86
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole (CID 121420236) is 2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole is c1ccc2c(c1)nc1n(-c3ccc4c(c3)n3c5ccccc5nc3n4-c3ccc4oc5cccc(-n6c7ccccc7n7c8ccccc8nc67)c5c4c3)c3ccccc3n21.
What is the InChIKey of 2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is CDZDQMRRQLSZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N9O/c1-4-15-36-33(12-1)52-49-56(39-18-7-8-19-40(39)57(36)49)31-24-26-43-45(29-31)59-38-17-6-3-14-35(38)53-50(59)55(43)30-25-27-46-32(28-30)48-44(22-11-23-47(48)61-46)60-42-21-10-9-20-41(42)58-37-16-5-2-13-34(37)54-51(58)60/h1-29H.
What are the key properties of 2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole?
2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 783.86 g/mol, XLogP of 11.82, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[9-(benzimidazolo[1,2-a]benzimidazol-5-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 121420236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).