4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole

C44H27BN8O — CID 153474056

IUPAC4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1cc(N2B3N(c4ccccc42)c2ccccc2N3c2cccc3c2oc2nc4ccccc4n23)cc(-n2c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C44H27BN8O/c1-3-17-32-30(15-1)46-43-48(34-19-5-6-20-35(34)49(32)43)28-13-11-14-29(27-28)51-36-21-7-8-22-37(36)52-38-23-9-10-24-39(38)53(45(51)52)41-26-12-25-40-42(41)54-44-47-31-16-2-4-18-33(31)50(40)44/h1-27H
InChIKeyMCYDKVPREWIPNE-UHFFFAOYSA-N
MW694.57 g/mol
LogP10.40
Rot. Bonds3

About 4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole

4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 153474056) has the molecular formula C44H27BN8O and a molecular weight of 694.57 g/mol. Its IUPAC name is 4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID153474056
Molecular FormulaC44H27BN8O
Molecular Weight694.57 g/mol
Exact Mass694.24
IUPAC Name4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1cc(N2B3N(c4ccccc42)c2ccccc2N3c2cccc3c2oc2nc4ccccc4n23)cc(-n2c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C44H27BN8O/c1-3-17-32-30(15-1)46-43-48(34-19-5-6-20-35(34)49(32)43)28-13-11-14-29(27-28)51-36-21-7-8-22-37(36)52-38-23-9-10-24-39(38)53(45(51)52)41-26-12-25-40-42(41)54-44-47-31-16-2-4-18-33(31)50(40)44/h1-27H
InChIKeyMCYDKVPREWIPNE-UHFFFAOYSA-N
XLogP10.40
TPSA62.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.57
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole (CID 153474056) is 4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole is c1cc(N2B3N(c4ccccc42)c2ccccc2N3c2cccc3c2oc2nc4ccccc4n23)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.
What is the InChIKey of 4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is MCYDKVPREWIPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27BN8O/c1-3-17-32-30(15-1)46-43-48(34-19-5-6-20-35(34)49(32)43)28-13-11-14-29(27-28)51-36-21-7-8-22-37(36)52-38-23-9-10-24-39(38)53(45(51)52)41-26-12-25-40-42(41)54-44-47-31-16-2-4-18-33(31)50(40)44/h1-27H.
What are the key properties of 4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 694.57 g/mol, XLogP of 10.40, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 153474056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).