3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole

C34H19N3O2S — CID 141098975

IUPAC3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole
SMILESc1ccc2sc(-c3c(-c4noc5ccccc45)c(-c4nc5ccccc5[nH]4)cc4oc5ccccc5c34)cc2c1
InChIInChI=1S/C34H19N3O2S/c1-8-16-28-19(9-1)17-29(40-28)32-30-20-10-2-6-14-25(20)38-27(30)18-22(34-35-23-12-4-5-13-24(23)36-34)31(32)33-21-11-3-7-15-26(21)39-37-33/h1-18H,(H,35,36)
InChIKeyWSANHZBRPBFNEI-UHFFFAOYSA-N
MW533.61 g/mol
LogP9.82
Rot. Bonds3

About 3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole

3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole (PubChem CID 141098975) has the molecular formula C34H19N3O2S and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole
PubChem CID141098975
Molecular FormulaC34H19N3O2S
Molecular Weight533.61 g/mol
Exact Mass533.12
IUPAC Name3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole
SMILESc1ccc2sc(-c3c(-c4noc5ccccc45)c(-c4nc5ccccc5[nH]4)cc4oc5ccccc5c34)cc2c1
InChIInChI=1S/C34H19N3O2S/c1-8-16-28-19(9-1)17-29(40-28)32-30-20-10-2-6-14-25(20)38-27(30)18-22(34-35-23-12-4-5-13-24(23)36-34)31(32)33-21-11-3-7-15-26(21)39-37-33/h1-18H,(H,35,36)
InChIKeyWSANHZBRPBFNEI-UHFFFAOYSA-N
XLogP9.82
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Dibenzothiophen-2-yl-2-[7-(3-fluorophenyl)dibenzofuran-2-yl]benzimidazole
CID 156659802
9-[8-[8-(2-Ethylbenzimidazol-1-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 89948186
3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole
CID 91336443
1-(8-Dibenzothiophen-2-yldibenzofuran-1-yl)-2-ethylbenzimidazole
CID 124135175
2-[3-(3-Dibenzofuran-2-yldibenzothiophen-1-yl)phenyl]-1-phenylbenzimidazole
CID 124135182
2-(1-benzofuran-6-yl)-6-(1-benzothiophen-2-yl)-1H-benzimidazole
CID 129035811
29-(2-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-oxa-17,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),3,5,7,11,13,15,18,20,22,24,26-tridecaene
CID 130382022
5-(8-Dibenzothiophen-2-yldibenzofuran-1-yl)benzimidazolo[1,2-a]benzimidazole
CID 132241403
2-[2-(1-benzofuran-6-yl)-1-benzothiophen-5-yl]-1H-benzimidazole
CID 134461050
3-[8-(8-carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-1-yl]-N-phenyl-1H-benzimidazol-2-imine
CID 137123803
2-[2-(1-benzothiophen-6-yl)-1-benzofuran-5-yl]-1H-benzimidazole
CID 137387771
14-Dibenzothiophen-2-yl-11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513157

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole?
The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole (CID 141098975) is 3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole is c1ccc2sc(-c3c(-c4noc5ccccc45)c(-c4nc5ccccc5[nH]4)cc4oc5ccccc5c34)cc2c1.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole?
The InChIKey is WSANHZBRPBFNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N3O2S/c1-8-16-28-19(9-1)17-29(40-28)32-30-20-10-2-6-14-25(20)38-27(30)18-22(34-35-23-12-4-5-13-24(23)36-34)31(32)33-21-11-3-7-15-26(21)39-37-33/h1-18H,(H,35,36).
What are the key properties of 3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole?
3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole has a molecular weight of 533.61 g/mol, XLogP of 9.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole is sourced from PubChem (CID 141098975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).