2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile

C171H110B4N10O3Si — CID 157173836

About 2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile

2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile (PubChem CID 157173836) has the molecular formula C171H110B4N10O3Si and a molecular weight of 2424.16 g/mol. Its IUPAC name is 2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile.

Molecular Properties

• Compound Name: 2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile
• PubChem CID: 157173836
• Molecular Formula: C171H110B4N10O3Si
• Molecular Weight: 2424.16 g/mol
• Exact Mass: 2422.89
• IUPAC Name: 2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile
• SMILES: CC1(C)c2cc(-n3c4ccccc4c4ccccc43)ccc2N(c2c(C#N)cccc2-c2cccc(C#N)c2B2c3ccccc3Oc3ccccc32)c2ccc(-n3c4ccccc4c4ccccc43)cc21.N#Cc1cccc(-c2cccc(C#N)c2N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)c1B1c2ccccc2Oc2ccccc21.N#Cc1cccc(-c2ccccc2N2c3ccccc3C3(c4ccccc4Oc4ccccc43)c3ccccc32)c1B1c2ccccc2B(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C65H42BN5O.C56H36B2N2O.C50H32BN3OSi/c1-65(2)51-37-43(69-55-27-9-3-19-45(55)46-20-4-10-28-56(46)69)33-35-59(51)71(60-36-34-44(38-52(60)65)70-57-29-11-5-21-47(57)48-22-6-12-30-58(48)70)64-42(40-68)18-16-24-50(64)49-23-15-17-41(39-67)63(49)66-53-25-7-13-31-61(53)72-62-32-14-8-26-54(62)66;59-37-38-19-18-23-41(55(38)58-48-30-11-9-28-46(48)57(39-20-2-1-3-21-39)47-29-10-12-31-49(47)58)40-22-4-13-32-50(40)60-51-33-14-5-24-42(51)56(43-25-6-15-34-52(43)60)44-26-7-16-35-53(44)61-54-36-17-8-27-45(54)56;52-33-35-17-15-23-39(49(35)51-41-25-7-11-29-45(41)55-46-30-12-8-26-42(46)51)40-24-16-18-36(34-53)50(40)54-43-27-9-13-31-47(43)56(37-19-3-1-4-20-37,38-21-5-2-6-22-38)48-32-14-10-28-44(48)54/h3-38H,1-2H3;1-36H;1-32H
• InChIKey: ANTXWUXUQWUWAO-UHFFFAOYSA-N
• XLogP: 29.74
• TPSA: 166.22 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2424.16
LogP ≤ 5	29.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile?

The IUPAC name of 2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile (CID 157173836) is 2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile.

What is the SMILES notation for 2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile?

The canonical SMILES for 2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile is CC1(C)c2cc(-n3c4ccccc4c4ccccc43)ccc2N(c2c(C#N)cccc2-c2cccc(C#N)c2B2c3ccccc3Oc3ccccc32)c2ccc(-n3c4ccccc4c4ccccc43)cc21.N#Cc1cccc(-c2cccc(C#N)c2N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)c1B1c2ccccc2Oc2ccccc21.N#Cc1cccc(-c2ccccc2N2c3ccccc3C3(c4ccccc4Oc4ccccc43)c3ccccc32)c1B1c2ccccc2B(c2ccccc2)c2ccccc21.

What is the InChIKey of 2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile?

The InChIKey is ANTXWUXUQWUWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42BN5O.C56H36B2N2O.C50H32BN3OSi/c1-65(2)51-37-43(69-55-27-9-3-19-45(55)46-20-4-10-28-56(46)69)33-35-59(51)71(60-36-34-44(38-52(60)65)70-57-29-11-5-21-47(57)48-22-6-12-30-58(48)70)64-42(40-68)18-16-24-50(64)49-23-15-17-41(39-67)63(49)66-53-25-7-13-31-61(53)72-62-32-14-8-26-54(62)66;59-37-38-19-18-23-41(55(38)58-48-30-11-9-28-46(48)57(39-20-2-1-3-21-39)47-29-10-12-31-49(47)58)40-22-4-13-32-50(40)60-51-33-14-5-24-42(51)56(43-25-6-15-34-52(43)60)44-26-7-16-35-53(44)61-54-36-17-8-27-45(54)56;52-33-35-17-15-23-39(49(35)51-41-25-7-11-29-45(41)55-46-30-12-8-26-42(46)51)40-24-16-18-36(34-53)50(40)54-43-27-9-13-31-47(43)56(37-19-3-1-4-20-37,38-21-5-2-6-22-38)48-32-14-10-28-44(48)54/h3-38H,1-2H3;1-36H;1-32H.

What are the key properties of 2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile?

2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile has a molecular weight of 2424.16 g/mol, XLogP of 29.74, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-[2,7-di(carbazol-9-yl)-9,9-dimethylacridin-10-yl]phenyl]benzonitrile;2-benzo[b][1,4]benzoxaborinin-10-yl-3-[3-cyano-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]benzonitrile;2-(10-phenylboranthren-5-yl)-3-(2-spiro[acridine-9,9'-xanthene]-10-ylphenyl)benzonitrile is sourced from PubChem (CID 157173836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).