3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium)

C51H55N3Y2-4 — CID 160909185

IUPAC3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium)
SMILESC1=Nc2c(ccc3ccccc23)C1.C1=Nc2c(ncc3ccccc23)C1.CC.CC.CC.CC.[H]/[C-]=c1\cccc\c1=[C-]/[H].[Y].[Y].[c-]1ccccc1-c1[c-]cccc1
InChIInChI=1S/C12H9N.C12H8.C11H8N2.C8H6.4C2H6.2Y/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-9-8(3-1)7-13-10-5-6-12-11(9)10;1-7-5-3-4-6-8(7)2;4*1-2;;/h1-6,8H,7H2;1-7,9H;1-4,6-7H,5H2;1-6H;4*1-2H3;;/q;-2;;-2;;;;;;
InChIKeyIJDADTSHJYXCEK-UHFFFAOYSA-N
MW887.83 g/mol
LogP12.91
Rot. Bonds1

About 3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium)

3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium) (PubChem CID 160909185) has the molecular formula C51H55N3Y2-4 and a molecular weight of 887.83 g/mol. Its IUPAC name is 3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium).

Molecular Properties

Compound Name3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium)
PubChem CID160909185
Molecular FormulaC51H55N3Y2-4
Molecular Weight887.83 g/mol
Exact Mass887.25
IUPAC Name3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium)
SMILESC1=Nc2c(ccc3ccccc23)C1.C1=Nc2c(ncc3ccccc23)C1.CC.CC.CC.CC.[H]/[C-]=c1\cccc\c1=[C-]/[H].[Y].[Y].[c-]1ccccc1-c1[c-]cccc1
InChIInChI=1S/C12H9N.C12H8.C11H8N2.C8H6.4C2H6.2Y/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-9-8(3-1)7-13-10-5-6-12-11(9)10;1-7-5-3-4-6-8(7)2;4*1-2;;/h1-6,8H,7H2;1-7,9H;1-4,6-7H,5H2;1-6H;4*1-2H3;;/q;-2;;-2;;;;;;
InChIKeyIJDADTSHJYXCEK-UHFFFAOYSA-N
XLogP12.91
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.83
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium) with MolForge

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Related Compounds

3H-benzo[g]indole;2,6-dihydropyrrolo[2,3-e]benzimidazole;2,7-dihydropyrrolo[2,3-f]benzimidazole;ethene;2-ethenylcyclopenta-1,3-diene;3H-pyrrolo[3,2-c]isoquinoline;yttrium
CID 159305511
buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium)
CID 157073348
ethane;phenylbenzene;yttrium
CID 161119758
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine
CID 153447014
2-methyl-3-(1-methylnaphthalen-2-yl)-5-phenyl-4H-pyridazin-2-ium-4-ide;yttrium
CID 164937394
ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium
CID 158954289
anthracene;3H-benzo[g]indole;ethane;ethylbenzene;2H-indole;3H-indole;1H-isoindole;naphthalene;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[2,3-b]pyridine;3H-pyrrolo[3,2-b]pyridine;3H-pyrrolo[2,3-c]pyridine;3H-pyrrolo[3,2-c]pyridine;5H-pyrrolo[2,3-d]pyrimidine;yttrium
CID 160766407
ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium)
CID 159116160
palladium(2+);phenylbenzene
CID 58471959
iridium;phenylbenzene
CID 58599975
CID 59340238
CID 59340238

Frequently Asked Questions

What is the IUPAC name of 3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium)?
The IUPAC name of 3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium) (CID 160909185) is 3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium).
What is the SMILES notation for 3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium)?
The canonical SMILES for 3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium) is C1=Nc2c(ccc3ccccc23)C1.C1=Nc2c(ncc3ccccc23)C1.CC.CC.CC.CC.[H]/[C-]=c1\cccc\c1=[C-]/[H].[Y].[Y].[c-]1ccccc1-c1[c-]cccc1.
What is the InChIKey of 3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium)?
The InChIKey is IJDADTSHJYXCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N.C12H8.C11H8N2.C8H6.4C2H6.2Y/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-9-8(3-1)7-13-10-5-6-12-11(9)10;1-7-5-3-4-6-8(7)2;4*1-2;;/h1-6,8H,7H2;1-7,9H;1-4,6-7H,5H2;1-6H;4*1-2H3;;/q;-2;;-2;;;;;;.
What are the key properties of 3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium)?
3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium) has a molecular weight of 887.83 g/mol, XLogP of 12.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium) is sourced from PubChem (CID 160909185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).