6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one

C48H28N9O3+ — CID 140815790

IUPAC6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one
SMILESO=c1c2ccccc2nc2n(-c3cc(-n4c5ccccc5n5c(=O)c6ccccc6nc45)cc(-[n+]4c5ccccc5c(=O)n5c6ccccc6[nH]c54)c3)c3ccccc3n12
InChIInChI=1S/C48H27N9O3/c58-43-31-13-1-4-16-34(31)49-46-53(39-21-9-11-23-41(39)56(43)46)29-25-28(52-37-19-7-3-15-33(37)45(60)55-38-20-8-6-18-36(38)51-48(52)55)26-30(27-29)54-40-22-10-12-24-42(40)57-44(59)32-14-2-5-17-35(32)50-47(54)57/h1-27H/p+1
InChIKeyITFXNBFZGPRWML-UHFFFAOYSA-O
MW778.81 g/mol
LogP7.42
Rot. Bonds3

About 6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one

6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one (PubChem CID 140815790) has the molecular formula C48H28N9O3+ and a molecular weight of 778.81 g/mol. Its IUPAC name is 6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one
PubChem CID140815790
Molecular FormulaC48H28N9O3+
Molecular Weight778.81 g/mol
Exact Mass778.23
IUPAC Name6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one
SMILESO=c1c2ccccc2nc2n(-c3cc(-n4c5ccccc5n5c(=O)c6ccccc6nc45)cc(-[n+]4c5ccccc5c(=O)n5c6ccccc6[nH]c54)c3)c3ccccc3n12
InChIInChI=1S/C48H27N9O3/c58-43-31-13-1-4-16-34(31)49-46-53(39-21-9-11-23-41(39)56(43)46)29-25-28(52-37-19-7-3-15-33(37)45(60)55-38-20-8-6-18-36(38)51-48(52)55)26-30(27-29)54-40-22-10-12-24-42(40)57-44(59)32-14-2-5-17-35(32)50-47(54)57/h1-27H/p+1
InChIKeyITFXNBFZGPRWML-UHFFFAOYSA-O
XLogP7.42
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.81
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-pyrido[2,3-b]indol-9-ylphenyl)benzimidazolo[2,1-b]quinazolin-12-one
CID 70651486
6-thiophen-2-ylbenzimidazolo[2,1-b]quinazolin-12-one
CID 132528672
ethane;5H-quinoxalino[2,1-b]quinazoline-6,12-dione
CID 156863175
6-(3-chlorophenyl)quinazolino[2,1-b]quinazoline-5,12-dione
CID 156863089
6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)benzimidazolo[2,1-b]quinazolin-12-one
CID 70651487
ethane;6-phenyl-3-(9-phenylcarbazol-3-yl)quinazolino[2,1-b]quinazoline-5,12-dione
CID 156863036
5-(1H-benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole
CID 121299899
6-phenyl-3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]quinazolino[2,1-b]quinazoline-5,12-dione
CID 156863159
5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole
CID 135248633
CID 156870601
CID 156870601
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]phenyl]-triphenylsilane
CID 169077493
5-[3-[6-phenyl-2-(6-phenylindolo[2,3-b]indol-5-yl)indolo[2,3-b]indol-5-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 146631705

Frequently Asked Questions

What is the IUPAC name of 6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one?
The IUPAC name of 6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one (CID 140815790) is 6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one.
What is the SMILES notation for 6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one?
The canonical SMILES for 6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one is O=c1c2ccccc2nc2n(-c3cc(-n4c5ccccc5n5c(=O)c6ccccc6nc45)cc(-[n+]4c5ccccc5c(=O)n5c6ccccc6[nH]c54)c3)c3ccccc3n12.
What is the InChIKey of 6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one?
The InChIKey is ITFXNBFZGPRWML-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H27N9O3/c58-43-31-13-1-4-16-34(31)49-46-53(39-21-9-11-23-41(39)56(43)46)29-25-28(52-37-19-7-3-15-33(37)45(60)55-38-20-8-6-18-36(38)51-48(52)55)26-30(27-29)54-40-22-10-12-24-42(40)57-44(59)32-14-2-5-17-35(32)50-47(54)57/h1-27H/p+1.
What are the key properties of 6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one?
6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one has a molecular weight of 778.81 g/mol, XLogP of 7.42, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(12-oxo-6H-benzimidazolo[2,1-b]quinazolin-5-ium-5-yl)-5-(12-oxobenzimidazolo[2,3-b]quinazolin-6-yl)phenyl]benzimidazolo[2,1-b]quinazolin-12-one is sourced from PubChem (CID 140815790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).