1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide

C58H54N8O2 — CID 165155069

IUPAC1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide
SMILESCc1cc(-n2[c-][n+](-c3cc(Oc4ccnc(-c5cc(Oc6cc(-[n+]7[c-]n(-c8cc(C)nc(C)c8)c8ccccc87)cc(C(C)(C)C)c6)ccn5)c4)cc(C(C)(C)C)c3)c3ccccc32)cc(C)n1
InChIInChI=1S/C58H54N8O2/c1-37-23-43(24-38(2)61-37)63-35-65(55-17-13-11-15-53(55)63)45-27-41(57(5,6)7)29-49(31-45)67-47-19-21-59-51(33-47)52-34-48(20-22-60-52)68-50-30-42(58(8,9)10)28-46(32-50)66-36-64(54-16-12-14-18-56(54)66)44-25-39(3)62-40(4)26-44/h11-34H,1-10H3
InChIKeyFCGLDVFWSDIODB-UHFFFAOYSA-N
MW895.12 g/mol
LogP12.39
Rot. Bonds9

About 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide

1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide (PubChem CID 165155069) has the molecular formula C58H54N8O2 and a molecular weight of 895.12 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide.

Molecular Properties

Compound Name1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide
PubChem CID165155069
Molecular FormulaC58H54N8O2
Molecular Weight895.12 g/mol
Exact Mass894.44
IUPAC Name1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide
SMILESCc1cc(-n2[c-][n+](-c3cc(Oc4ccnc(-c5cc(Oc6cc(-[n+]7[c-]n(-c8cc(C)nc(C)c8)c8ccccc87)cc(C(C)(C)C)c6)ccn5)c4)cc(C(C)(C)C)c3)c3ccccc32)cc(C)n1
InChIInChI=1S/C58H54N8O2/c1-37-23-43(24-38(2)61-37)63-35-65(55-17-13-11-15-53(55)63)45-27-41(57(5,6)7)29-49(31-45)67-47-19-21-59-51(33-47)52-34-48(20-22-60-52)68-50-30-42(58(8,9)10)28-46(32-50)66-36-64(54-16-12-14-18-56(54)66)44-25-39(3)62-40(4)26-44/h11-34H,1-10H3
InChIKeyFCGLDVFWSDIODB-UHFFFAOYSA-N
XLogP12.39
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.12
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide with MolForge

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Related Compounds

4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline
CID 165154911
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2-pyrrolidin-1-ylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylphenyl)-2H-benzimidazol-1-ium-2-ide
CID 165155071
1-naphthalen-2-yl-3-[5-[[2-[4-[[5-(3-naphthalen-2-yl-2H-benzimidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]-3-pyridinyl]-2H-benzimidazol-3-ium-2-ide
CID 165155048
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 168813456
9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-7-fluorocarbazole
CID 171765855
9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-6-fluorocarbazole
CID 171765707
2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176775981
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole
CID 163537166
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole
CID 165155015
7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile
CID 176797963
2-[[5-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 171765646
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(3,4-dimethylphenyl)carbazole
CID 168831386

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide?
The IUPAC name of 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide (CID 165155069) is 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide.
What is the SMILES notation for 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide?
The canonical SMILES for 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide is Cc1cc(-n2[c-][n+](-c3cc(Oc4ccnc(-c5cc(Oc6cc(-[n+]7[c-]n(-c8cc(C)nc(C)c8)c8ccccc87)cc(C(C)(C)C)c6)ccn5)c4)cc(C(C)(C)C)c3)c3ccccc32)cc(C)n1.
What is the InChIKey of 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide?
The InChIKey is FCGLDVFWSDIODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N8O2/c1-37-23-43(24-38(2)61-37)63-35-65(55-17-13-11-15-53(55)63)45-27-41(57(5,6)7)29-49(31-45)67-47-19-21-59-51(33-47)52-34-48(20-22-60-52)68-50-30-42(58(8,9)10)28-46(32-50)66-36-64(54-16-12-14-18-56(54)66)44-25-39(3)62-40(4)26-44/h11-34H,1-10H3.
What are the key properties of 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide?
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide has a molecular weight of 895.12 g/mol, XLogP of 12.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide is sourced from PubChem (CID 165155069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).