5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium)

C114H158Y9-18 — CID 165005239

IUPAC5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[CH2-]C1C=CC=CC1[CH2-].[CH2-]C=Cc1[c-]cccc1.[CH2-]CCc1[c-]cccc1.[CH2-]CCc1[c-]cccc1.[CH2-]CCc1[c-]cccc1.[CH2-]CCc1[c-]cccc1.[CH2-]Cc1[c-]cccc1.[CH2-]Cc1ccccc1[CH2-].[H]/[C-]=C/Cc1[c-]cccc1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].c1ccc2c(c1)CCc1ccccc1C2
InChIInChI=1S/C15H14.5C9H10.2C9H8.C8H10.C8H8.10C2H6.9Y/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1;1-3-9-7-5-4-6-8(9)2;6*1-2-6-9-7-4-3-5-8-9;1-7-5-3-4-6-8(7)2;1-2-8-6-4-3-5-7-8;10*1-2;;;;;;;;;/h1-8H,9-11H2;4-7H,1-3H2;4*3-5,7H,1-2,6H2;2-7H,1H2;1-5,7H,6H2;3-8H,1-2H2;3-6H,1-2H2;10*1-2H3;;;;;;;;;/q;9*-2;;;;;;;;;;;;;;;;;;;
InChIKeyOIZKNODPQWUKCU-UHFFFAOYSA-N
MW2328.67 g/mol
LogP33.10
Rot. Bonds13

About 5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium)

5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium) (PubChem CID 165005239) has the molecular formula C114H158Y9-18 and a molecular weight of 2328.67 g/mol. Its IUPAC name is 5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium).

Molecular Properties

Compound Name5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium)
PubChem CID165005239
Molecular FormulaC114H158Y9-18
Molecular Weight2328.67 g/mol
Exact Mass2327.40
IUPAC Name5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[CH2-]C1C=CC=CC1[CH2-].[CH2-]C=Cc1[c-]cccc1.[CH2-]CCc1[c-]cccc1.[CH2-]CCc1[c-]cccc1.[CH2-]CCc1[c-]cccc1.[CH2-]CCc1[c-]cccc1.[CH2-]Cc1[c-]cccc1.[CH2-]Cc1ccccc1[CH2-].[H]/[C-]=C/Cc1[c-]cccc1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].c1ccc2c(c1)CCc1ccccc1C2
InChIInChI=1S/C15H14.5C9H10.2C9H8.C8H10.C8H8.10C2H6.9Y/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1;1-3-9-7-5-4-6-8(9)2;6*1-2-6-9-7-4-3-5-8-9;1-7-5-3-4-6-8(7)2;1-2-8-6-4-3-5-7-8;10*1-2;;;;;;;;;/h1-8H,9-11H2;4-7H,1-3H2;4*3-5,7H,1-2,6H2;2-7H,1H2;1-5,7H,6H2;3-8H,1-2H2;3-6H,1-2H2;10*1-2H3;;;;;;;;;/q;9*-2;;;;;;;;;;;;;;;;;;;
InChIKeyOIZKNODPQWUKCU-UHFFFAOYSA-N
XLogP33.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002328.67
LogP ≤ 533.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium)?
The IUPAC name of 5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium) (CID 165005239) is 5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium).
What is the SMILES notation for 5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium)?
The canonical SMILES for 5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[CH2-]C1C=CC=CC1[CH2-].[CH2-]C=Cc1[c-]cccc1.[CH2-]CCc1[c-]cccc1.[CH2-]CCc1[c-]cccc1.[CH2-]CCc1[c-]cccc1.[CH2-]CCc1[c-]cccc1.[CH2-]Cc1[c-]cccc1.[CH2-]Cc1ccccc1[CH2-].[H]/[C-]=C/Cc1[c-]cccc1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].c1ccc2c(c1)CCc1ccccc1C2.
What is the InChIKey of 5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium)?
The InChIKey is OIZKNODPQWUKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14.5C9H10.2C9H8.C8H10.C8H8.10C2H6.9Y/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1;1-3-9-7-5-4-6-8(9)2;6*1-2-6-9-7-4-3-5-8-9;1-7-5-3-4-6-8(7)2;1-2-8-6-4-3-5-7-8;10*1-2;;;;;;;;;/h1-8H,9-11H2;4-7H,1-3H2;4*3-5,7H,1-2,6H2;2-7H,1H2;1-5,7H,6H2;3-8H,1-2H2;3-6H,1-2H2;10*1-2H3;;;;;;;;;/q;9*-2;;;;;;;;;;;;;;;;;;;.
What are the key properties of 5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium)?
5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium) has a molecular weight of 2328.67 g/mol, XLogP of 33.10, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethanidylcyclohexa-1,3-diene;ethane;ethylbenzene;1-ethyl-2-methanidylbenzene;prop-1-enylbenzene;prop-2-enylbenzene;propylbenzene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;nonakis(yttrium) is sourced from PubChem (CID 165005239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).