2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium)

C38H72Y2-4 — CID 158062333

IUPAC2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium)
SMILESC=C([CH2-])C(=C)[CH2-].C=C([CH2-])C1([CH2-])CCC2=C(CCC2)C1.C=C1CCCC1=C.CC.CC.CC.CC.CC.CC.[Y].[Y]
InChIInChI=1S/C13H18.C7H10.C6H8.6C2H6.2Y/c1-10(2)13(3)8-7-11-5-4-6-12(11)9-13;1-6-4-3-5-7(6)2;1-5(2)6(3)4;6*1-2;;/h1-9H2;1-5H2;1-4H2;6*1-2H3;;/q-2;;-2;;;;;;;;
InChIKeyNBKLRUINYVYZDC-UHFFFAOYSA-N
MW706.81 g/mol
LogP14.06
Rot. Bonds2

About 2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium)

2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium) (PubChem CID 158062333) has the molecular formula C38H72Y2-4 and a molecular weight of 706.81 g/mol. Its IUPAC name is 2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium).

Molecular Properties

Compound Name2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium)
PubChem CID158062333
Molecular FormulaC38H72Y2-4
Molecular Weight706.81 g/mol
Exact Mass706.38
IUPAC Name2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium)
SMILESC=C([CH2-])C(=C)[CH2-].C=C([CH2-])C1([CH2-])CCC2=C(CCC2)C1.C=C1CCCC1=C.CC.CC.CC.CC.CC.CC.[Y].[Y]
InChIInChI=1S/C13H18.C7H10.C6H8.6C2H6.2Y/c1-10(2)13(3)8-7-11-5-4-6-12(11)9-13;1-6-4-3-5-7(6)2;1-5(2)6(3)4;6*1-2;;/h1-9H2;1-5H2;1-4H2;6*1-2H3;;/q-2;;-2;;;;;;;;
InChIKeyNBKLRUINYVYZDC-UHFFFAOYSA-N
XLogP14.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium)?
The IUPAC name of 2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium) (CID 158062333) is 2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium).
What is the SMILES notation for 2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium)?
The canonical SMILES for 2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium) is C=C([CH2-])C(=C)[CH2-].C=C([CH2-])C1([CH2-])CCC2=C(CCC2)C1.C=C1CCCC1=C.CC.CC.CC.CC.CC.CC.[Y].[Y].
What is the InChIKey of 2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium)?
The InChIKey is NBKLRUINYVYZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C7H10.C6H8.6C2H6.2Y/c1-10(2)13(3)8-7-11-5-4-6-12(11)9-13;1-6-4-3-5-7(6)2;1-5(2)6(3)4;6*1-2;;/h1-9H2;1-5H2;1-4H2;6*1-2H3;;/q-2;;-2;;;;;;;;.
What are the key properties of 2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium)?
2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium) has a molecular weight of 706.81 g/mol, XLogP of 14.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethanidylbuta-1,3-diene;1,2-dimethylidenecyclopentane;ethane;6-methanidyl-6-prop-1-en-2-yl-1,2,3,4,5,7-hexahydroindene;bis(yttrium) is sourced from PubChem (CID 158062333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).