3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium

C107H87N19+8 — CID 159703994

IUPAC3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium
SMILESC[n+]1cn(-c2cc(-c3ccccc3)cc(-n3c[n+](C)c4ccccc43)c2)c2ccccc21.C[n+]1cn(-c2cccc(-n3c[n+](C)c4cc5ccccc5cc43)c2)c2ccccc21.C[n+]1cn(-c2cccc(-n3c[n+](C)c4ncccc43)c2)c2cccnc21.N#Cc1cc(-n2c[n+](-c3ccccc3)c3ccccc32)cc(-n2c[n+](-c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C33H23N5.C28H24N4.C26H22N4.C20H18N6/c34-22-25-19-28(37-23-35(26-11-3-1-4-12-26)30-15-7-9-17-32(30)37)21-29(20-25)38-24-36(27-13-5-2-6-14-27)31-16-8-10-18-33(31)38;1-29-19-31(27-14-8-6-12-25(27)29)23-16-22(21-10-4-3-5-11-21)17-24(18-23)32-20-30(2)26-13-7-9-15-28(26)32;1-27-17-29(24-13-6-5-12-23(24)27)21-10-7-11-22(16-21)30-18-28(2)25-14-19-8-3-4-9-20(19)15-26(25)30;1-23-13-25(17-8-4-10-21-19(17)23)15-6-3-7-16(12-15)26-14-24(2)20-18(26)9-5-11-22-20/h1-21,23-24H;3-20H,1-2H3;3-18H,1-2H3;3-14H,1-2H3/q4*+2
InChIKeyMXZDTLLLYOWXIT-UHFFFAOYSA-N
MW1639.01 g/mol
LogP17.28
Rot. Bonds11

About 3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium

3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium (PubChem CID 159703994) has the molecular formula C107H87N19+8 and a molecular weight of 1639.01 g/mol. Its IUPAC name is 3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium.

Molecular Properties

Compound Name3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium
PubChem CID159703994
Molecular FormulaC107H87N19+8
Molecular Weight1639.01 g/mol
Exact Mass1637.73
IUPAC Name3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium
SMILESC[n+]1cn(-c2cc(-c3ccccc3)cc(-n3c[n+](C)c4ccccc43)c2)c2ccccc21.C[n+]1cn(-c2cccc(-n3c[n+](C)c4cc5ccccc5cc43)c2)c2ccccc21.C[n+]1cn(-c2cccc(-n3c[n+](C)c4ncccc43)c2)c2cccnc21.N#Cc1cc(-n2c[n+](-c3ccccc3)c3ccccc32)cc(-n2c[n+](-c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C33H23N5.C28H24N4.C26H22N4.C20H18N6/c34-22-25-19-28(37-23-35(26-11-3-1-4-12-26)30-15-7-9-17-32(30)37)21-29(20-25)38-24-36(27-13-5-2-6-14-27)31-16-8-10-18-33(31)38;1-29-19-31(27-14-8-6-12-25(27)29)23-16-22(21-10-4-3-5-11-21)17-24(18-23)32-20-30(2)26-13-7-9-15-28(26)32;1-27-17-29(24-13-6-5-12-23(24)27)21-10-7-11-22(16-21)30-18-28(2)25-14-19-8-3-4-9-20(19)15-26(25)30;1-23-13-25(17-8-4-10-21-19(17)23)15-6-3-7-16(12-15)26-14-24(2)20-18(26)9-5-11-22-20/h1-21,23-24H;3-20H,1-2H3;3-18H,1-2H3;3-14H,1-2H3/q4*+2
InChIKeyMXZDTLLLYOWXIT-UHFFFAOYSA-N
XLogP17.28
TPSA120.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001639.01
LogP ≤ 517.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium with MolForge

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Related Compounds

4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 86626225
3-methyl-1-(3-phenylphenyl)benzimidazol-3-ium-4-carbonitrile iodide
CID 122422837
3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 155636117
2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 168761364
1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium
CID 140737490
1-methyl-3-phenyl-[1]benzofuro[3,2-f]benzimidazol-1-ium-7-carbonitrile
CID 176802375
9-[3-[3-(20-phenyl-5,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-10-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139575294
3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile
CID 153437513
9-[3-cyano-5-(3-phenylphenyl)phenyl]carbazole-3,6-dicarbonitrile
CID 126761640
9-[3-isocyano-5-[3-(20-phenyl-3,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 153437521
3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile
CID 90393137
5-(1-methylimidazo[4,5-b]pyridin-2-yl)benzene-1,3-dicarbonitrile
CID 167882024

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium?
The IUPAC name of 3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium (CID 159703994) is 3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium.
What is the SMILES notation for 3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium?
The canonical SMILES for 3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium is C[n+]1cn(-c2cc(-c3ccccc3)cc(-n3c[n+](C)c4ccccc43)c2)c2ccccc21.C[n+]1cn(-c2cccc(-n3c[n+](C)c4cc5ccccc5cc43)c2)c2ccccc21.C[n+]1cn(-c2cccc(-n3c[n+](C)c4ncccc43)c2)c2cccnc21.N#Cc1cc(-n2c[n+](-c3ccccc3)c3ccccc32)cc(-n2c[n+](-c3ccccc3)c3ccccc32)c1.
What is the InChIKey of 3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium?
The InChIKey is MXZDTLLLYOWXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5.C28H24N4.C26H22N4.C20H18N6/c34-22-25-19-28(37-23-35(26-11-3-1-4-12-26)30-15-7-9-17-32(30)37)21-29(20-25)38-24-36(27-13-5-2-6-14-27)31-16-8-10-18-33(31)38;1-29-19-31(27-14-8-6-12-25(27)29)23-16-22(21-10-4-3-5-11-21)17-24(18-23)32-20-30(2)26-13-7-9-15-28(26)32;1-27-17-29(24-13-6-5-12-23(24)27)21-10-7-11-22(16-21)30-18-28(2)25-14-19-8-3-4-9-20(19)15-26(25)30;1-23-13-25(17-8-4-10-21-19(17)23)15-6-3-7-16(12-15)26-14-24(2)20-18(26)9-5-11-22-20/h1-21,23-24H;3-20H,1-2H3;3-18H,1-2H3;3-14H,1-2H3/q4*+2.
What are the key properties of 3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium?
3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium has a molecular weight of 1639.01 g/mol, XLogP of 17.28, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-phenylbenzimidazol-3-ium-1-yl)benzonitrile;3-methyl-1-[3-(3-methylbenzimidazol-3-ium-1-yl)phenyl]benzo[f]benzimidazol-3-ium;1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)-5-phenylphenyl]benzimidazol-1-ium;3-methyl-1-[3-(3-methylimidazo[4,5-b]pyridin-3-ium-1-yl)phenyl]imidazo[4,5-b]pyridin-3-ium is sourced from PubChem (CID 159703994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).