3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole

C65H48FN4O2+ — CID 176642288

IUPAC3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole
SMILESCc1cc(-n2c3cc(Oc4cccc(-n5c[n+](-c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4oc5ccccc5c4ccc32)ncc1-c1ccc(F)cc1
InChIInChI=1S/C65H48FN4O2/c1-41-34-61(67-39-55(41)44-26-28-46(66)29-27-44)70-58-33-32-51-50-22-11-14-25-60(50)72-64(51)62(58)52-31-30-49(38-59(52)70)71-48-21-15-20-47(37-48)68-40-69(57-24-13-12-23-56(57)68)63-53(42-16-7-5-8-17-42)35-45(65(2,3)4)36-54(63)43-18-9-6-10-19-43/h5-40H,1-4H3/q+1
InChIKeyHBTKEFWRPALRPZ-UHFFFAOYSA-N
MW936.12 g/mol
LogP16.84
Rot. Bonds8

About 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole

3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 176642288) has the molecular formula C65H48FN4O2+ and a molecular weight of 936.12 g/mol. Its IUPAC name is 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole
PubChem CID176642288
Molecular FormulaC65H48FN4O2+
Molecular Weight936.12 g/mol
Exact Mass935.38
IUPAC Name3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole
SMILESCc1cc(-n2c3cc(Oc4cccc(-n5c[n+](-c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4oc5ccccc5c4ccc32)ncc1-c1ccc(F)cc1
InChIInChI=1S/C65H48FN4O2/c1-41-34-61(67-39-55(41)44-26-28-46(66)29-27-44)70-58-33-32-51-50-22-11-14-25-60(50)72-64(51)62(58)52-31-30-49(38-59(52)70)71-48-21-15-20-47(37-48)68-40-69(57-24-13-12-23-56(57)68)63-53(42-16-7-5-8-17-42)35-45(65(2,3)4)36-54(63)43-18-9-6-10-19-43/h5-40H,1-4H3/q+1
InChIKeyHBTKEFWRPALRPZ-UHFFFAOYSA-N
XLogP16.84
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.12
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3-Benzyl-3H-imidazol-4-yl)-pyridin-2-yl]-3-(2,3-dihydro-benzofuran-5-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11410087
2-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 44426974
(3-(2,4-difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)(6-methoxy-1-methyl-1H-indol-5-yl)methanone
CID 44426967
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 72203958
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-10,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 89435067
1-Butyl-3-[dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium iodide
CID 72203769
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide
CID 72203954
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 72203962
2-[3-(1-Dibenzofuran-2-ylethyl)benzimidazol-1-ium-1-yl]-1-phenylethanone bromide
CID 72206013
2-[3-(1-Dibenzofuran-2-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 72206021
2-[3-(1-Dibenzofuran-2-ylethyl)benzimidazol-1-ium-1-yl]-1,2-diphenylethanone bromide
CID 72206194
46-Ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide
CID 44578351

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole (CID 176642288) is 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole is Cc1cc(-n2c3cc(Oc4cccc(-n5c[n+](-c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4oc5ccccc5c4ccc32)ncc1-c1ccc(F)cc1.
What is the InChIKey of 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is HBTKEFWRPALRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H48FN4O2/c1-41-34-61(67-39-55(41)44-26-28-46(66)29-27-44)70-58-33-32-51-50-22-11-14-25-60(50)72-64(51)62(58)52-31-30-49(38-59(52)70)71-48-21-15-20-47(37-48)68-40-69(57-24-13-12-23-56(57)68)63-53(42-16-7-5-8-17-42)35-45(65(2,3)4)36-54(63)43-18-9-6-10-19-43/h5-40H,1-4H3/q+1.
What are the key properties of 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole?
3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 936.12 g/mol, XLogP of 16.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176642288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).