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

C64H62N8O2 — CID 165155071

IUPAC1-[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
SMILESCC(C)(C)c1cc(Oc2ccnc(-c3cc(Oc4cc(-[n+]5[c-]n(-c6ccccc6N6CCCC6)c6ccccc65)cc(C(C)(C)C)c4)ccn3)c2)cc(-[n+]2[c-]n(-c3ccccc3N3CCCC3)c3ccccc32)c1
InChIInChI=1S/C64H62N8O2/c1-63(2,3)45-35-47(69-43-71(61-25-13-11-23-59(61)69)57-21-9-7-19-55(57)67-31-15-16-32-67)39-51(37-45)73-49-27-29-65-53(41-49)54-42-50(28-30-66-54)74-52-38-46(64(4,5)6)36-48(40-52)70-44-72(62-26-14-12-24-60(62)70)58-22-10-8-20-56(58)68-33-17-18-34-68/h7-14,19-30,35-42H,15-18,31-34H2,1-6H3
InChIKeyPKGZKBADRHVFIU-UHFFFAOYSA-N
MW975.25 g/mol
LogP13.57
Rot. Bonds11

About 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

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 (PubChem CID 165155071) has the molecular formula C64H62N8O2 and a molecular weight of 975.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID165155071
Molecular FormulaC64H62N8O2
Molecular Weight975.25 g/mol
Exact Mass974.50
IUPAC Name1-[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
SMILESCC(C)(C)c1cc(Oc2ccnc(-c3cc(Oc4cc(-[n+]5[c-]n(-c6ccccc6N6CCCC6)c6ccccc65)cc(C(C)(C)C)c4)ccn3)c2)cc(-[n+]2[c-]n(-c3ccccc3N3CCCC3)c3ccccc32)c1
InChIInChI=1S/C64H62N8O2/c1-63(2,3)45-35-47(69-43-71(61-25-13-11-23-59(61)69)57-21-9-7-19-55(57)67-31-15-16-32-67)39-51(37-45)73-49-27-29-65-53(41-49)54-42-50(28-30-66-54)74-52-38-46(64(4,5)6)36-48(40-52)70-44-72(62-26-14-12-24-60(62)70)58-22-10-8-20-56(58)68-33-17-18-34-68/h7-14,19-30,35-42H,15-18,31-34H2,1-6H3
InChIKeyPKGZKBADRHVFIU-UHFFFAOYSA-N
XLogP13.57
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.25
LogP ≤ 513.57
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-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 with MolForge

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Related Compounds

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
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-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
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
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
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
1-[3-tert-butyl-5-[(2-pyridin-2-yl-4-pyridinyl)oxy]phenyl]-3-pyridin-2-yl-2H-benzimidazole
CID 165377327
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
11-[9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 166562705
2-[[2-[3-[3,5-bis(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 171765731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(Oc2ccnc(-c3cc(Oc4cc(-[n+]5[c-]n(-c6ccccc6N6CCCC6)c6ccccc65)cc(C(C)(C)C)c4)ccn3)c2)cc(-[n+]2[c-]n(-c3ccccc3N3CCCC3)c3ccccc32)c1.
What is the InChIKey of 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?
The InChIKey is PKGZKBADRHVFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62N8O2/c1-63(2,3)45-35-47(69-43-71(61-25-13-11-23-59(61)69)57-21-9-7-19-55(57)67-31-15-16-32-67)39-51(37-45)73-49-27-29-65-53(41-49)54-42-50(28-30-66-54)74-52-38-46(64(4,5)6)36-48(40-52)70-44-72(62-26-14-12-24-60(62)70)58-22-10-8-20-56(58)68-33-17-18-34-68/h7-14,19-30,35-42H,15-18,31-34H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 975.25 g/mol, XLogP of 13.57, 11 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-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 is sourced from PubChem (CID 165155071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).