2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole

C42H37FN3O2+ — CID 164760413

IUPAC2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole
SMILESCc1ccc2c(oc3cc(-c4nc(-c5ccccc5)c(F)o4)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C42H37FN3O2/c1-24(2)29-15-12-16-30(25(3)4)38(29)46-34-18-11-10-17-33(34)45(6)42(46)36-26(5)19-21-32-31-22-20-28(23-35(31)47-39(32)36)41-44-37(40(43)48-41)27-13-8-7-9-14-27/h7-25H,1-6H3/q+1
InChIKeyXMIYUGDAWSZIHI-UHFFFAOYSA-N
MW634.78 g/mol
LogP11.04
Rot. Bonds6

About 2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole

2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole (PubChem CID 164760413) has the molecular formula C42H37FN3O2+ and a molecular weight of 634.78 g/mol. Its IUPAC name is 2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole
PubChem CID164760413
Molecular FormulaC42H37FN3O2+
Molecular Weight634.78 g/mol
Exact Mass634.29
IUPAC Name2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole
SMILESCc1ccc2c(oc3cc(-c4nc(-c5ccccc5)c(F)o4)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C42H37FN3O2/c1-24(2)29-15-12-16-30(25(3)4)38(29)46-34-18-11-10-17-33(34)45(6)42(46)36-26(5)19-21-32-31-22-20-28(23-35(31)47-39(32)36)41-44-37(40(43)48-41)27-13-8-7-9-14-27/h7-25H,1-6H3/q+1
InChIKeyXMIYUGDAWSZIHI-UHFFFAOYSA-N
XLogP11.04
TPSA47.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162655764
1-Naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726676
1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-benzimidazole
CID 56756915
2-(3-Fluorobenzoyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-YL)methyl]-1H-1,3-benzodiazole
CID 46289006
1-{[2-(2,3-Dimethoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methyl}-2-(3-fluorobenzoyl)-1H-1,3-benzodiazole
CID 46289048
(1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-benzimidazol-2-yl)methanol hydrochloride
CID 56744914
5-[4-[2-(4-Fluorophenyl)-1-propan-2-ylbenzimidazol-4-yl]-2-methoxyphenyl]-2,4-dimethyl-1,3-oxazole
CID 90691264
2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
CID 123172840
2-(12,12-Dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine
CID 139422522
16-Fluoro-12,12,13-trimethyl-3-oxa-1-aza-11-azoniaheptacyclo[12.10.2.02,10.04,9.011,25.018,26.019,24]hexacosa-2(10),4,6,8,11(25),14,16,18(26),19,21,23-undecaene
CID 145536950
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 146764655
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 147061718

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole?
The IUPAC name of 2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole (CID 164760413) is 2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole?
The canonical SMILES for 2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole is Cc1ccc2c(oc3cc(-c4nc(-c5ccccc5)c(F)o4)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole?
The InChIKey is XMIYUGDAWSZIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FN3O2/c1-24(2)29-15-12-16-30(25(3)4)38(29)46-34-18-11-10-17-33(34)45(6)42(46)36-26(5)19-21-32-31-22-20-28(23-35(31)47-39(32)36)41-44-37(40(43)48-41)27-13-8-7-9-14-27/h7-25H,1-6H3/q+1.
What are the key properties of 2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole?
2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole has a molecular weight of 634.78 g/mol, XLogP of 11.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-5-fluoro-4-phenyl-1,3-oxazole is sourced from PubChem (CID 164760413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).