6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole

C35H26F2N2O2 — CID 140553001

IUPAC6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole
SMILESFc1cc(C2OCCO2)cc(F)c1-c1ccc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C35H26F2N2O2/c36-29-20-25(34-40-18-19-41-34)21-30(37)33(29)24-16-17-31-32(22-24)39(23-38-31)35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,20-23,34H,18-19H2
InChIKeyHKALFTFAELRWCN-UHFFFAOYSA-N
MW544.60 g/mol
LogP7.87
Rot. Bonds6

About 6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole

6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole (PubChem CID 140553001) has the molecular formula C35H26F2N2O2 and a molecular weight of 544.60 g/mol. Its IUPAC name is 6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole.

Molecular Properties

Compound Name6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole
PubChem CID140553001
Molecular FormulaC35H26F2N2O2
Molecular Weight544.60 g/mol
Exact Mass544.20
IUPAC Name6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole
SMILESFc1cc(C2OCCO2)cc(F)c1-c1ccc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C35H26F2N2O2/c36-29-20-25(34-40-18-19-41-34)21-30(37)33(29)24-16-17-31-32(22-24)39(23-38-31)35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,20-23,34H,18-19H2
InChIKeyHKALFTFAELRWCN-UHFFFAOYSA-N
XLogP7.87
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(3-tritylbenzimidazol-5-yl)benzaldehyde
CID 87471236
4-(3-tritylbenzimidazol-5-yl)benzaldehyde
CID 87469633
4-(3-tritylbenzimidazol-5-yl)naphthalene-1-carbaldehyde
CID 87471249
2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 139695694
5,6-dimethyl-1-tritylbenzimidazole
CID 68814064
1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68850467
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole
CID 22032169
3-fluoro-4-(4-methyl-1-tritylbenzimidazol-5-yl)benzaldehyde
CID 91333960
4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine
CID 71007805
1-tert-butyl-5-(2-fluoro-3-phenylphenyl)benzimidazole
CID 118598402
1-methyl-6-phenylbenzimidazole
CID 135028518
6-fluoro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-4,5-dihydro-3H-pyrido[4,3-b]indol-1-one
CID 15712520

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole?
The IUPAC name of 6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole (CID 140553001) is 6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole.
What is the SMILES notation for 6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole?
The canonical SMILES for 6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole is Fc1cc(C2OCCO2)cc(F)c1-c1ccc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1.
What is the InChIKey of 6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole?
The InChIKey is HKALFTFAELRWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F2N2O2/c36-29-20-25(34-40-18-19-41-34)21-30(37)33(29)24-16-17-31-32(22-24)39(23-38-31)35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,20-23,34H,18-19H2.
What are the key properties of 6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole?
6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole has a molecular weight of 544.60 g/mol, XLogP of 7.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-1-tritylbenzimidazole is sourced from PubChem (CID 140553001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).