2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole

C222H149B6N35 — CID 162018936

IUPAC2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole
SMILES[2H]C([2H])([2H])c1cc2c(cc1-c1cc3c(cc1C([2H])([2H])[2H])N(c1cccc(-n4c5ccccc5n5c6ccccc6nc45)c1)B1N(c4ccccc4)c4ccccc4N13)N1B(N(c3ccccc3)c3ccccc31)N2c1ccccc1.c1cc(N2B3N(c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c4ccccc4N3c3ccccc32)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.c1ccc(N2B3N(c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c4ccc(-n5c6ccccc6c6cccnc65)cc4N3c3ccccc32)cc1.c1ccc(N2B3N(c4ccccc4)c4ccc(-c5ccc6c(c5)N5B(N(c7ccccc7)c7ccccc75)N6c5cccc(-n6c7ccccc7n7c8ccccc8nc67)c5)cc4N3c3ccccc32)cc1
InChIInChI=1S/C63H45B2N9.C61H41B2N9.C50H32BN9.C48H31BN8/c1-42-37-59-61(73-57-35-18-16-33-55(57)69(44-21-6-3-7-22-44)64(73)71(59)46-25-10-5-11-26-46)40-49(42)50-41-62-60(38-43(50)2)72(65-70(45-23-8-4-9-24-45)56-34-17-19-36-58(56)74(62)65)48-28-20-27-47(39-48)67-53-31-14-15-32-54(53)68-52-30-13-12-29-51(52)66-63(67)68;1-4-19-44(20-5-1)67-53-31-14-16-33-55(53)71-59-39-42(35-37-57(59)69(62(67)71)46-23-8-3-9-24-46)43-36-38-58-60(40-43)72-56-34-17-15-32-54(56)68(45-21-6-2-7-22-45)63(72)70(58)48-26-18-25-47(41-48)65-51-29-12-13-30-52(51)66-50-28-11-10-27-49(50)64-61(65)66;1-3-21-39-37(19-1)52-49-54(41-23-5-7-25-43(41)56(39)49)33-15-13-17-35(31-33)58-45-27-9-11-29-47(45)60-48-30-12-10-28-46(48)59(51(58)60)36-18-14-16-34(32-36)55-42-24-6-8-26-44(42)57-40-22-4-2-20-38(40)53-50(55)57;1-2-14-32(15-3-1)55-43-25-10-11-26-44(43)57-46-31-34(52-39-21-6-4-18-36(39)37-19-13-29-50-47(37)52)27-28-45(46)56(49(55)57)35-17-12-16-33(30-35)53-41-23-8-9-24-42(41)54-40-22-7-5-20-38(40)51-48(53)54/h3-41H,1-2H3;1-41H;1-32H;1-31H/i1D3,2D3;;;
InChIKeyYUMLBVLLOBNXOZ-XHDKXBAGSA-N
MW3377.79 g/mol
LogP53.47
Rot. Bonds22

About 2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole

2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole (PubChem CID 162018936) has the molecular formula C222H149B6N35 and a molecular weight of 3377.79 g/mol. Its IUPAC name is 2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole.

Molecular Properties

Compound Name2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole
PubChem CID162018936
Molecular FormulaC222H149B6N35
Molecular Weight3377.79 g/mol
Exact Mass3376.37
IUPAC Name2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole
SMILES[2H]C([2H])([2H])c1cc2c(cc1-c1cc3c(cc1C([2H])([2H])[2H])N(c1cccc(-n4c5ccccc5n5c6ccccc6nc45)c1)B1N(c4ccccc4)c4ccccc4N13)N1B(N(c3ccccc3)c3ccccc31)N2c1ccccc1.c1cc(N2B3N(c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c4ccccc4N3c3ccccc32)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.c1ccc(N2B3N(c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c4ccc(-n5c6ccccc6c6cccnc65)cc4N3c3ccccc32)cc1.c1ccc(N2B3N(c4ccccc4)c4ccc(-c5ccc6c(c5)N5B(N(c7ccccc7)c7ccccc75)N6c5cccc(-n6c7ccccc7n7c8ccccc8nc67)c5)cc4N3c3ccccc32)cc1
InChIInChI=1S/C63H45B2N9.C61H41B2N9.C50H32BN9.C48H31BN8/c1-42-37-59-61(73-57-35-18-16-33-55(57)69(44-21-6-3-7-22-44)64(73)71(59)46-25-10-5-11-26-46)40-49(42)50-41-62-60(38-43(50)2)72(65-70(45-23-8-4-9-24-45)56-34-17-19-36-58(56)74(62)65)48-28-20-27-47(39-48)67-53-31-14-15-32-54(53)68-52-30-13-12-29-51(52)66-63(67)68;1-4-19-44(20-5-1)67-53-31-14-16-33-55(53)71-59-39-42(35-37-57(59)69(62(67)71)46-23-8-3-9-24-46)43-36-38-58-60(40-43)72-56-34-17-15-32-54(56)68(45-21-6-2-7-22-45)63(72)70(58)48-26-18-25-47(41-48)65-51-29-12-13-30-52(51)66-50-28-11-10-27-49(50)64-61(65)66;1-3-21-39-37(19-1)52-49-54(41-23-5-7-25-43(41)56(39)49)33-15-13-17-35(31-33)58-45-27-9-11-29-47(45)60-48-30-12-10-28-46(48)59(51(58)60)36-18-14-16-34(32-36)55-42-24-6-8-26-44(42)57-40-22-4-2-20-38(40)53-50(55)57;1-2-14-32(15-3-1)55-43-25-10-11-26-44(43)57-46-31-34(52-39-21-6-4-18-36(39)37-19-13-29-50-47(37)52)27-28-45(46)56(49(55)57)35-17-12-16-33(30-35)53-41-23-8-9-24-42(41)54-40-22-7-5-20-38(40)51-48(53)54/h3-41H,1-2H3;1-41H;1-32H;1-31H/i1D3,2D3;;;
InChIKeyYUMLBVLLOBNXOZ-XHDKXBAGSA-N
XLogP53.47
TPSA187.29 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds22
Heavy Atoms263
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003377.79
LogP ≤ 553.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole with MolForge

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Related Compounds

7-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole
CID 153474044
5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenylpyrimidin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,10-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole
CID 158575736
5-[3-[2-[5,6-diphenyl-3-(trideuteriomethyl)indolo[2,3-b]indol-2-yl]-6-phenyl-3-(trideuteriomethyl)indolo[2,3-b]indol-5-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 153494850
5-[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-phenylcarbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 169077515
10-[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]phenyl]-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11,13,15-heptaene
CID 169077364
2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-4-[4-(1,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11,13,15-heptaen-10-yl)carbazol-9-yl]phenol
CID 121419663
6-(4-pyrido[2,3-b]indol-9-ylphenyl)benzimidazolo[2,1-b]quinazolin-12-one
CID 70651486
4-carbazol-9-yl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 122546209
5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7,7-dimethyl-[1,2]benzazaborolo[1,2-a][1,3,2]benzodiazaborole
CID 148671313
[3-[3,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]phenyl]-triphenylsilane
CID 171405556
6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylpyrido[2,3-b]indole
CID 168845228
9-(3-phenylphenyl)-7-[9-(3-phenylphenyl)carbazol-2-yl]pyrido[2,3-b]indole;9-(4-phenylphenyl)-7-[9-(3-phenylphenyl)carbazol-2-yl]pyrido[2,3-b]indole
CID 157472060

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole?
The IUPAC name of 2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole (CID 162018936) is 2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole.
What is the SMILES notation for 2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole?
The canonical SMILES for 2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole is [2H]C([2H])([2H])c1cc2c(cc1-c1cc3c(cc1C([2H])([2H])[2H])N(c1cccc(-n4c5ccccc5n5c6ccccc6nc45)c1)B1N(c4ccccc4)c4ccccc4N13)N1B(N(c3ccccc3)c3ccccc31)N2c1ccccc1.c1cc(N2B3N(c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c4ccccc4N3c3ccccc32)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.c1ccc(N2B3N(c4cccc(-n5c6ccccc6n6c7ccccc7nc56)c4)c4ccc(-n5c6ccccc6c6cccnc65)cc4N3c3ccccc32)cc1.c1ccc(N2B3N(c4ccccc4)c4ccc(-c5ccc6c(c5)N5B(N(c7ccccc7)c7ccccc75)N6c5cccc(-n6c7ccccc7n7c8ccccc8nc67)c5)cc4N3c3ccccc32)cc1.
What is the InChIKey of 2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole?
The InChIKey is YUMLBVLLOBNXOZ-XHDKXBAGSA-N. The full InChI is InChI=1S/C63H45B2N9.C61H41B2N9.C50H32BN9.C48H31BN8/c1-42-37-59-61(73-57-35-18-16-33-55(57)69(44-21-6-3-7-22-44)64(73)71(59)46-25-10-5-11-26-46)40-49(42)50-41-62-60(38-43(50)2)72(65-70(45-23-8-4-9-24-45)56-34-17-19-36-58(56)74(62)65)48-28-20-27-47(39-48)67-53-31-14-15-32-54(53)68-52-30-13-12-29-51(52)66-63(67)68;1-4-19-44(20-5-1)67-53-31-14-16-33-55(53)71-59-39-42(35-37-57(59)69(62(67)71)46-23-8-3-9-24-46)43-36-38-58-60(40-43)72-56-34-17-15-32-54(56)68(45-21-6-2-7-22-45)63(72)70(58)48-26-18-25-47(41-48)65-51-29-12-13-30-52(51)66-50-28-11-10-27-49(50)64-61(65)66;1-3-21-39-37(19-1)52-49-54(41-23-5-7-25-43(41)56(39)49)33-15-13-17-35(31-33)58-45-27-9-11-29-47(45)60-48-30-12-10-28-46(48)59(51(58)60)36-18-14-16-34(32-36)55-42-24-6-8-26-44(42)57-40-22-4-2-20-38(40)53-50(55)57;1-2-14-32(15-3-1)55-43-25-10-11-26-44(43)57-46-31-34(52-39-21-6-4-18-36(39)37-19-13-29-50-47(37)52)27-28-45(46)56(49(55)57)35-17-12-16-33(30-35)53-41-23-8-9-24-42(41)54-40-22-7-5-20-38(40)51-48(53)54/h3-41H,1-2H3;1-41H;1-32H;1-31H/i1D3,2D3;;;.
What are the key properties of 2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole?
2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole has a molecular weight of 3377.79 g/mol, XLogP of 53.47, 22 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-2-pyrido[2,3-b]indol-9-yl-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;2-[5-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-7-phenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborol-2-yl]-5,7-diphenyl-3-(trideuteriomethyl)-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole;5,7-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3,2]benzodiazaborolo[1,2-a][1,3,2]benzodiazaborole is sourced from PubChem (CID 162018936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).