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

C33H31F2N2O+ — CID 147400902

IUPAC2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
SMILESCc1cc(F)c2c(oc3cc(F)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C33H31F2N2O/c1-18(2)22-10-9-11-23(19(3)4)31(22)37-27-13-8-7-12-26(27)36(6)33(37)29-20(5)16-25(35)30-24-15-14-21(34)17-28(24)38-32(29)30/h7-19H,1-6H3/q+1
InChIKeySMVDSQDKYIZNAF-UHFFFAOYSA-N
MW509.62 g/mol
LogP8.85
Rot. Bonds4

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

2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium (PubChem CID 147400902) has the molecular formula C33H31F2N2O+ and a molecular weight of 509.62 g/mol. Its IUPAC name is 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
PubChem CID147400902
Molecular FormulaC33H31F2N2O+
Molecular Weight509.62 g/mol
Exact Mass509.24
IUPAC Name2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
SMILESCc1cc(F)c2c(oc3cc(F)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C33H31F2N2O/c1-18(2)22-10-9-11-23(19(3)4)31(22)37-27-13-8-7-12-26(27)36(6)33(37)29-20(5)16-25(35)30-24-15-14-21(34)17-28(24)38-32(29)30/h7-19H,1-6H3/q+1
InChIKeySMVDSQDKYIZNAF-UHFFFAOYSA-N
XLogP8.85
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 162657974
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-phenylethanone bromide
CID 162662789
5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
1-(4-Methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726548
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72204128
2-[2-Methyl-3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)benzimidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 137635163
4-[1-(3-Naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid
CID 155561107
4-[1-(3-Naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid
CID 141483210
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162643142
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 162652217
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 162667321

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium?
The IUPAC name of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium (CID 147400902) is 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium?
The canonical SMILES for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium is Cc1cc(F)c2c(oc3cc(F)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium?
The InChIKey is SMVDSQDKYIZNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N2O/c1-18(2)22-10-9-11-23(19(3)4)31(22)37-27-13-8-7-12-26(27)36(6)33(37)29-20(5)16-25(35)30-24-15-14-21(34)17-28(24)38-32(29)30/h7-19H,1-6H3/q+1.
What are the key properties of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium?
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium has a molecular weight of 509.62 g/mol, XLogP of 8.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 147400902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).