7-[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]benzothiazole;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;7-[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

C132H81B3N24O2S — CID 157063378

About 7-[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]benzothiazole;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;7-[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

7-[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]benzothiazole;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;7-[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 157063378) has the molecular formula C132H81B3N24O2S and a molecular weight of 2099.77 g/mol. Its IUPAC name is 7-[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]benzothiazole;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;7-[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 Name: 7-[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]benzothiazole;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;7-[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: 157063378
• Molecular Formula: C132H81B3N24O2S
• Molecular Weight: 2099.77 g/mol
• Exact Mass: 2098.70
• IUPAC Name: 7-[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]benzothiazole;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;7-[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
• SMILES: c1cc(N2B3N(c4ccccc42)c2ccccc2N3c2cccc3c2nc2oc4ccccc4n23)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.c1cc(N2B3N(c4ccccc42)c2ccccc2N3c2cccc3c2nc2sc4ccccc4n23)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.c1cc(N2B3N(c4ccccc42)c2ccccc2N3c2cccc3c2oc2nc4ccccc4n23)cc(-n2c3ccccc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/2C44H27BN8O.C44H27BN8S/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;2*1-2-16-31-30(15-1)46-43-48(32-17-3-4-18-33(32)49(31)43)28-13-11-14-29(27-28)51-34-19-5-6-20-35(34)52-36-21-7-8-22-37(36)53(45(51)52)40-25-12-24-39-42(40)47-44-50(39)38-23-9-10-26-41(38)54-44/h3*1-27H
• InChIKey: ABOWNYHVDXGKPE-UHFFFAOYSA-N
• XLogP: 31.68
• TPSA: 174.03 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 9
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2099.77
LogP ≤ 5	31.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[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]benzothiazole;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;7-[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 7-[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]benzothiazole;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;7-[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 157063378) is 7-[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]benzothiazole;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;7-[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 7-[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]benzothiazole;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;7-[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 7-[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]benzothiazole;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;7-[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)c2ccccc2N3c2cccc3c2nc2oc4ccccc4n23)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.c1cc(N2B3N(c4ccccc42)c2ccccc2N3c2cccc3c2nc2sc4ccccc4n23)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.c1cc(N2B3N(c4ccccc42)c2ccccc2N3c2cccc3c2oc2nc4ccccc4n23)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.

What is the InChIKey of 7-[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]benzothiazole;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;7-[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 ABOWNYHVDXGKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H27BN8O.C44H27BN8S/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;2*1-2-16-31-30(15-1)46-43-48(32-17-3-4-18-33(32)49(31)43)28-13-11-14-29(27-28)51-34-19-5-6-20-35(34)52-36-21-7-8-22-37(36)53(45(51)52)40-25-12-24-39-42(40)47-44-50(39)38-23-9-10-26-41(38)54-44/h3*1-27H.

What are the key properties of 7-[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]benzothiazole;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;7-[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?

7-[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]benzothiazole;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;7-[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 2099.77 g/mol, XLogP of 31.68, 9 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[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]benzothiazole;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;7-[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 157063378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).