2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide

C31H28IN3O2Te — CID 88629729

IUPAC2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide
SMILESCC[n+]1c(C=CC=C2Nc3ccccc3O2)oc2ccccc21.CN1C[Te]c2ccc3ccccc3c21.[I-]
InChIInChI=1S/C19H16N2O2.C12H11NTe.HI/c1-2-21-15-9-4-6-11-17(15)23-19(21)13-7-12-18-20-14-8-3-5-10-16(14)22-18;1-13-8-14-11-7-6-9-4-2-3-5-10(9)12(11)13;/h3-13H,2H2,1H3;2-7H,8H2,1H3;1H
InChIKeyIUASBZNGHSRJKK-UHFFFAOYSA-N
MW729.09 g/mol
LogP2.68
Rot. Bonds3

About 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide

2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide (PubChem CID 88629729) has the molecular formula C31H28IN3O2Te and a molecular weight of 729.09 g/mol. Its IUPAC name is 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide.

Molecular Properties

Compound Name2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide
PubChem CID88629729
Molecular FormulaC31H28IN3O2Te
Molecular Weight729.09 g/mol
Exact Mass731.03
IUPAC Name2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide
SMILESCC[n+]1c(C=CC=C2Nc3ccccc3O2)oc2ccccc21.CN1C[Te]c2ccc3ccccc3c21.[I-]
InChIInChI=1S/C19H16N2O2.C12H11NTe.HI/c1-2-21-15-9-4-6-11-17(15)23-19(21)13-7-12-18-20-14-8-3-5-10-16(14)22-18;1-13-8-14-11-7-6-9-4-2-3-5-10(9)12(11)13;/h3-13H,2H2,1H3;2-7H,8H2,1H3;1H
InChIKeyIUASBZNGHSRJKK-UHFFFAOYSA-N
XLogP2.68
TPSA41.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.09
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide?
The IUPAC name of 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide (CID 88629729) is 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide.
What is the SMILES notation for 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide?
The canonical SMILES for 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide is CC[n+]1c(C=CC=C2Nc3ccccc3O2)oc2ccccc21.CN1C[Te]c2ccc3ccccc3c21.[I-].
What is the InChIKey of 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide?
The InChIKey is IUASBZNGHSRJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2.C12H11NTe.HI/c1-2-21-15-9-4-6-11-17(15)23-19(21)13-7-12-18-20-14-8-3-5-10-16(14)22-18;1-13-8-14-11-7-6-9-4-2-3-5-10(9)12(11)13;/h3-13H,2H2,1H3;2-7H,8H2,1H3;1H.
What are the key properties of 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide?
2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide has a molecular weight of 729.09 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;1-methyl-2H-benzo[e][1,3]benzotellurazole;iodide is sourced from PubChem (CID 88629729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).