buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium)

C43H34Y3-6 — CID 157073348

IUPACbuta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium)
SMILESC1=Cc2ccccc2C1.[H]/[C-]=C/C=[C-]/[H].[H]/[C-]=c1\cccc\c1=[C-]/[H].[Y].[Y].[Y].[c-]1ccccc1-c1[c-]cccc1.c1ccc2ccccc2c1
InChIInChI=1S/C12H8.C10H8.C9H8.C8H6.C4H4.3Y/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9-7-3-6-8(9)4-1;1-7-5-3-4-6-8(7)2;1-3-4-2;;;/h1-7,9H;1-8H;1-6H,7H2;1-6H;1-4H;;;/q-2;;;2*-2;;;
InChIKeyYELKLBCXDCABBA-UHFFFAOYSA-N
MW817.46 g/mol
LogP9.27
Rot. Bonds2

About buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium)

buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium) (PubChem CID 157073348) has the molecular formula C43H34Y3-6 and a molecular weight of 817.46 g/mol. Its IUPAC name is buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium).

Molecular Properties

Compound Namebuta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium)
PubChem CID157073348
Molecular FormulaC43H34Y3-6
Molecular Weight817.46 g/mol
Exact Mass816.99
IUPAC Namebuta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium)
SMILESC1=Cc2ccccc2C1.[H]/[C-]=C/C=[C-]/[H].[H]/[C-]=c1\cccc\c1=[C-]/[H].[Y].[Y].[Y].[c-]1ccccc1-c1[c-]cccc1.c1ccc2ccccc2c1
InChIInChI=1S/C12H8.C10H8.C9H8.C8H6.C4H4.3Y/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9-7-3-6-8(9)4-1;1-7-5-3-4-6-8(7)2;1-3-4-2;;;/h1-7,9H;1-8H;1-6H,7H2;1-6H;1-4H;;;/q-2;;;2*-2;;;
InChIKeyYELKLBCXDCABBA-UHFFFAOYSA-N
XLogP9.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.46
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 161039487
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2,2-dimethylpropane;1H-indene
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1,4-diphenylbenzene;1H-indene
CID 156634731
3H-benzo[g]indole;5,6-dimethanidylidenecyclohexa-1,3-diene;ethane;phenylbenzene;3H-pyrrolo[3,2-c]isoquinoline;bis(yttrium)
CID 160909185

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium)?
The IUPAC name of buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium) (CID 157073348) is buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium).
What is the SMILES notation for buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium)?
The canonical SMILES for buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium) is C1=Cc2ccccc2C1.[H]/[C-]=C/C=[C-]/[H].[H]/[C-]=c1\cccc\c1=[C-]/[H].[Y].[Y].[Y].[c-]1ccccc1-c1[c-]cccc1.c1ccc2ccccc2c1.
What is the InChIKey of buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium)?
The InChIKey is YELKLBCXDCABBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8.C10H8.C9H8.C8H6.C4H4.3Y/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9-7-3-6-8(9)4-1;1-7-5-3-4-6-8(7)2;1-3-4-2;;;/h1-7,9H;1-8H;1-6H,7H2;1-6H;1-4H;;;/q-2;;;2*-2;;;.
What are the key properties of buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium)?
buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium) has a molecular weight of 817.46 g/mol, XLogP of 9.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;5,6-dimethanidylidenecyclohexa-1,3-diene;1H-indene;naphthalene;phenylbenzene;tris(yttrium) is sourced from PubChem (CID 157073348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).