actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate

C38H44Ac2Cl2N6O8Pd — CID 159843974

IUPACactinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate
SMILESC/C=C/c1ccc2[nH]c(=O)oc2c1.C=CC.CCCl.CCn1c(=O)[nH]c2ccccc21.O.O.O=c1[nH]c2cc(Cl)ccc2o1.O=c1[nH]c2ccccc2[nH]1.[Ac].[Ac].[Pd]
InChIInChI=1S/C10H9NO2.C9H10N2O.C7H4ClNO2.C7H6N2O.C3H6.C2H5Cl.2Ac.2H2O.Pd/c1-2-3-7-4-5-8-9(6-7)13-10(12)11-8;1-2-11-8-6-4-3-5-7(8)10-9(11)12;8-4-1-2-6-5(3-4)9-7(10)11-6;10-7-8-5-3-1-2-4-6(5)9-7;1-3-2;1-2-3;;;;;/h2-6H,1H3,(H,11,12);3-6H,2H2,1H3,(H,10,12);1-3H,(H,9,10);1-4H,(H2,8,9,10);3H,1H2,2H3;2H2,1H3;;;2*1H2;/b3-2+;;;;;;;;;;
InChIKeyVYLBDRHACULVHQ-RYLQOZJVSA-N
MW1344.13 g/mol
LogP6.92
Rot. Bonds2

About actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate

actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate (PubChem CID 159843974) has the molecular formula C38H44Ac2Cl2N6O8Pd and a molecular weight of 1344.13 g/mol. Its IUPAC name is actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate.

Molecular Properties

Compound Nameactinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate
PubChem CID159843974
Molecular FormulaC38H44Ac2Cl2N6O8Pd
Molecular Weight1344.13 g/mol
Exact Mass1342.22
IUPAC Nameactinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate
SMILESC/C=C/c1ccc2[nH]c(=O)oc2c1.C=CC.CCCl.CCn1c(=O)[nH]c2ccccc21.O.O.O=c1[nH]c2cc(Cl)ccc2o1.O=c1[nH]c2ccccc2[nH]1.[Ac].[Ac].[Pd]
InChIInChI=1S/C10H9NO2.C9H10N2O.C7H4ClNO2.C7H6N2O.C3H6.C2H5Cl.2Ac.2H2O.Pd/c1-2-3-7-4-5-8-9(6-7)13-10(12)11-8;1-2-11-8-6-4-3-5-7(8)10-9(11)12;8-4-1-2-6-5(3-4)9-7(10)11-6;10-7-8-5-3-1-2-4-6(5)9-7;1-3-2;1-2-3;;;;;/h2-6H,1H3,(H,11,12);3-6H,2H2,1H3,(H,10,12);1-3H,(H,9,10);1-4H,(H2,8,9,10);3H,1H2,2H3;2H2,1H3;;;2*1H2;/b3-2+;;;;;;;;;;
InChIKeyVYLBDRHACULVHQ-RYLQOZJVSA-N
XLogP6.92
TPSA241.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001344.13
LogP ≤ 56.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate?
The IUPAC name of actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate (CID 159843974) is actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate.
What is the SMILES notation for actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate?
The canonical SMILES for actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate is C/C=C/c1ccc2[nH]c(=O)oc2c1.C=CC.CCCl.CCn1c(=O)[nH]c2ccccc21.O.O.O=c1[nH]c2cc(Cl)ccc2o1.O=c1[nH]c2ccccc2[nH]1.[Ac].[Ac].[Pd].
What is the InChIKey of actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate?
The InChIKey is VYLBDRHACULVHQ-RYLQOZJVSA-N. The full InChI is InChI=1S/C10H9NO2.C9H10N2O.C7H4ClNO2.C7H6N2O.C3H6.C2H5Cl.2Ac.2H2O.Pd/c1-2-3-7-4-5-8-9(6-7)13-10(12)11-8;1-2-11-8-6-4-3-5-7(8)10-9(11)12;8-4-1-2-6-5(3-4)9-7(10)11-6;10-7-8-5-3-1-2-4-6(5)9-7;1-3-2;1-2-3;;;;;/h2-6H,1H3,(H,11,12);3-6H,2H2,1H3,(H,10,12);1-3H,(H,9,10);1-4H,(H2,8,9,10);3H,1H2,2H3;2H2,1H3;;;2*1H2;/b3-2+;;;;;;;;;;.
What are the key properties of actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate?
actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate has a molecular weight of 1344.13 g/mol, XLogP of 6.92, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;5-chloro-3H-1,3-benzoxazol-2-one;chloroethane;1,3-dihydrobenzimidazol-2-one;3-ethyl-1H-benzimidazol-2-one;palladium;prop-1-ene;6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one;dihydrate is sourced from PubChem (CID 159843974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).