ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+))

C97H149N7O5W3 — CID 159370112

IUPACethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+))
SMILESC/[C-]=C/C1C=CC=C[CH-]1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)OCCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2cc[nH]c2c1.Cc1ccc2n[nH]nc2c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cnoc1.[H]/[C-]=C/C(C)=[C-]/[H].[H]/[C-]=C/C=[C-]/C.[W+2].[W+2].[W+2]
InChIInChI=1S/C9H9N.C9H10O2.C9H10.C8H8O2.C7H7N3.C7H8.2C6H7N.2C5H6.C4H5NO.11C2H6.3W/c1-7-2-3-8-4-5-10-9(8)6-7;1-7-2-3-8-9(6-7)11-5-4-10-8;1-2-6-9-7-4-3-5-8-9;1-6-2-3-7-8(4-6)10-5-9-7;1-5-2-3-6-7(4-5)9-10-8-6;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-4-5(2)3;1-3-5-4-2;1-4-2-5-6-3-4;11*1-2;;;/h2-6,10H,1H3;2-3,6H,4-5H2,1H3;3-9H,1H3;2-4H,5H2,1H3;2-4H,1H3,(H,8,9,10);2-6H,1H3;2*2-5H,1H3;1-2,4H,3H3;1,3,5H,2H3;2-3H,1H3;11*1-2H3;;;/q;;-2;;;;;;2*-2;;;;;;;;;;;;;3*+2
InChIKeyGXCVIKCUXBOUKE-UHFFFAOYSA-N
MW2044.82 g/mol
LogP29.29
Rot. Bonds3

About ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+))

ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+)) (PubChem CID 159370112) has the molecular formula C97H149N7O5W3 and a molecular weight of 2044.82 g/mol. Its IUPAC name is ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+)).

Molecular Properties

Compound Nameethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+))
PubChem CID159370112
Molecular FormulaC97H149N7O5W3
Molecular Weight2044.82 g/mol
Exact Mass2044.01
IUPAC Nameethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+))
SMILESC/[C-]=C/C1C=CC=C[CH-]1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)OCCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2cc[nH]c2c1.Cc1ccc2n[nH]nc2c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cnoc1.[H]/[C-]=C/C(C)=[C-]/[H].[H]/[C-]=C/C=[C-]/C.[W+2].[W+2].[W+2]
InChIInChI=1S/C9H9N.C9H10O2.C9H10.C8H8O2.C7H7N3.C7H8.2C6H7N.2C5H6.C4H5NO.11C2H6.3W/c1-7-2-3-8-4-5-10-9(8)6-7;1-7-2-3-8-9(6-7)11-5-4-10-8;1-2-6-9-7-4-3-5-8-9;1-6-2-3-7-8(4-6)10-5-9-7;1-5-2-3-6-7(4-5)9-10-8-6;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-4-5(2)3;1-3-5-4-2;1-4-2-5-6-3-4;11*1-2;;;/h2-6,10H,1H3;2-3,6H,4-5H2,1H3;3-9H,1H3;2-4H,5H2,1H3;2-4H,1H3,(H,8,9,10);2-6H,1H3;2*2-5H,1H3;1-2,4H,3H3;1,3,5H,2H3;2-3H,1H3;11*1-2H3;;;/q;;-2;;;;;;2*-2;;;;;;;;;;;;;3*+2
InChIKeyGXCVIKCUXBOUKE-UHFFFAOYSA-N
XLogP29.29
TPSA146.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002044.82
LogP ≤ 529.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+))?
The IUPAC name of ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+)) (CID 159370112) is ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+)).
What is the SMILES notation for ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+))?
The canonical SMILES for ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+)) is C/[C-]=C/C1C=CC=C[CH-]1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)OCCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2cc[nH]c2c1.Cc1ccc2n[nH]nc2c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cnoc1.[H]/[C-]=C/C(C)=[C-]/[H].[H]/[C-]=C/C=[C-]/C.[W+2].[W+2].[W+2].
What is the InChIKey of ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+))?
The InChIKey is GXCVIKCUXBOUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C9H10O2.C9H10.C8H8O2.C7H7N3.C7H8.2C6H7N.2C5H6.C4H5NO.11C2H6.3W/c1-7-2-3-8-4-5-10-9(8)6-7;1-7-2-3-8-9(6-7)11-5-4-10-8;1-2-6-9-7-4-3-5-8-9;1-6-2-3-7-8(4-6)10-5-9-7;1-5-2-3-6-7(4-5)9-10-8-6;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-4-5(2)3;1-3-5-4-2;1-4-2-5-6-3-4;11*1-2;;;/h2-6,10H,1H3;2-3,6H,4-5H2,1H3;3-9H,1H3;2-4H,5H2,1H3;2-4H,1H3,(H,8,9,10);2-6H,1H3;2*2-5H,1H3;1-2,4H,3H3;1,3,5H,2H3;2-3H,1H3;11*1-2H3;;;/q;;-2;;;;;;2*-2;;;;;;;;;;;;;3*+2.
What are the key properties of ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+))?
ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+)) has a molecular weight of 2044.82 g/mol, XLogP of 29.29, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;2-methylbuta-1,3-diene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1H-indole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;penta-1,3-diene;5-prop-1-enylcyclohexa-1,3-diene;toluene;tris(tungsten(2+)) is sourced from PubChem (CID 159370112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).