2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole

C32H27N3O2 — CID 91063216

IUPAC2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole
SMILESCCC(c1cccc2oc3ccccc3c12)C(CC)(c1nc2ccccc2[nH]1)c1nc2ccccc2o1
InChIInChI=1S/C32H27N3O2/c1-3-22(20-13-11-19-28-29(20)21-12-5-9-17-26(21)36-28)32(4-2,30-33-23-14-6-7-15-24(23)34-30)31-35-25-16-8-10-18-27(25)37-31/h5-19,22H,3-4H2,1-2H3,(H,33,34)
InChIKeyAMLMQPIDMQFBKS-UHFFFAOYSA-N
MW485.59 g/mol
LogP8.49
Rot. Bonds6

About 2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole

2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole (PubChem CID 91063216) has the molecular formula C32H27N3O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole
PubChem CID91063216
Molecular FormulaC32H27N3O2
Molecular Weight485.59 g/mol
Exact Mass485.21
IUPAC Name2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole
SMILESCCC(c1cccc2oc3ccccc3c12)C(CC)(c1nc2ccccc2[nH]1)c1nc2ccccc2o1
InChIInChI=1S/C32H27N3O2/c1-3-22(20-13-11-19-28-29(20)21-12-5-9-17-26(21)36-28)32(4-2,30-33-23-14-6-7-15-24(23)34-30)31-35-25-16-8-10-18-27(25)37-31/h5-19,22H,3-4H2,1-2H3,(H,33,34)
InChIKeyAMLMQPIDMQFBKS-UHFFFAOYSA-N
XLogP8.49
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole (CID 91063216) is 2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole is CCC(c1cccc2oc3ccccc3c12)C(CC)(c1nc2ccccc2[nH]1)c1nc2ccccc2o1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole?
The InChIKey is AMLMQPIDMQFBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O2/c1-3-22(20-13-11-19-28-29(20)21-12-5-9-17-26(21)36-28)32(4-2,30-33-23-14-6-7-15-24(23)34-30)31-35-25-16-8-10-18-27(25)37-31/h5-19,22H,3-4H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole?
2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole has a molecular weight of 485.59 g/mol, XLogP of 8.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)-4-dibenzofuran-1-ylhexan-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 91063216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).