3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane

C33H32BrFN2O — CID 155714752

IUPAC3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane
SMILESCC.Cc1cccc(C)c1-c1nc2c3oc4ccc(C(C)(C)C)cc4c3ccc2n1-c1cccc(F)c1Br
InChIInChI=1S/C31H26BrFN2O.C2H6/c1-17-8-6-9-18(2)26(17)30-34-28-24(35(30)23-11-7-10-22(33)27(23)32)14-13-20-21-16-19(31(3,4)5)12-15-25(21)36-29(20)28;1-2/h6-16H,1-5H3;1-2H3
InChIKeyGFPMDTOLSWOYLQ-UHFFFAOYSA-N
MW571.53 g/mol
LogP10.43
Rot. Bonds2

About 3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane

3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane (PubChem CID 155714752) has the molecular formula C33H32BrFN2O and a molecular weight of 571.53 g/mol. Its IUPAC name is 3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane.

Molecular Properties

Compound Name3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane
PubChem CID155714752
Molecular FormulaC33H32BrFN2O
Molecular Weight571.53 g/mol
Exact Mass570.17
IUPAC Name3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane
SMILESCC.Cc1cccc(C)c1-c1nc2c3oc4ccc(C(C)(C)C)cc4c3ccc2n1-c1cccc(F)c1Br
InChIInChI=1S/C31H26BrFN2O.C2H6/c1-17-8-6-9-18(2)26(17)30-34-28-24(35(30)23-11-7-10-22(33)27(23)32)14-13-20-21-16-19(31(3,4)5)12-15-25(21)36-29(20)28;1-2/h6-16H,1-5H3;1-2H3
InChIKeyGFPMDTOLSWOYLQ-UHFFFAOYSA-N
XLogP10.43
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole
CID 155244081
5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene
CID 167404929
3-(3-bromo-2-chlorophenyl)-2-phenyl-[1]benzofuro[2,3-e]benzimidazole
CID 169279630
11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole
CID 164534099
7,20-ditert-butyl-24-(3-tert-butylphenyl)-3-oxa-24-azaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
CID 118133911
2,8-ditert-butyldibenzofuran
CID 14914466
8-(2-tert-butyl-10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;8-(2,6-ditert-butyl-10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran;8-(3,10-diphenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 158500156
2-(4,8-ditert-butyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 177242649
2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
CID 43554572
2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167338989
6,18-bis(3,6-ditert-butylcarbazol-9-yl)-12-methyl-10,14-dioxa-7,17-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 171441926
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-(2-phenylphenyl)benzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934600

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane?
The IUPAC name of 3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane (CID 155714752) is 3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane.
What is the SMILES notation for 3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane?
The canonical SMILES for 3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane is CC.Cc1cccc(C)c1-c1nc2c3oc4ccc(C(C)(C)C)cc4c3ccc2n1-c1cccc(F)c1Br.
What is the InChIKey of 3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane?
The InChIKey is GFPMDTOLSWOYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrFN2O.C2H6/c1-17-8-6-9-18(2)26(17)30-34-28-24(35(30)23-11-7-10-22(33)27(23)32)14-13-20-21-16-19(31(3,4)5)12-15-25(21)36-29(20)28;1-2/h6-16H,1-5H3;1-2H3.
What are the key properties of 3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane?
3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane has a molecular weight of 571.53 g/mol, XLogP of 10.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-fluorophenyl)-7-tert-butyl-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-e]benzimidazole;ethane is sourced from PubChem (CID 155714752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).