bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+)

C34H36Zr — CID 174403588

IUPACbis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+)
SMILESC(C=Cc1ccccc1)=Cc1ccccc1.C1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.[Zr+2]
InChIInChI=1S/C16H14.2C9H11.Zr/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;2*1-2-5-9-7-3-6-8(9)4-1;/h1-14H;2*1-2,4,6,9H,3,5,7H2;/q;2*-1;+2
InChIKeyZQQFYWHVZRXDIQ-UHFFFAOYSA-N
MW535.89 g/mol
LogP9.38
Rot. Bonds3

About bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+)

bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+) (PubChem CID 174403588) has the molecular formula C34H36Zr and a molecular weight of 535.89 g/mol. Its IUPAC name is bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+).

Molecular Properties

Compound Namebis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+)
PubChem CID174403588
Molecular FormulaC34H36Zr
Molecular Weight535.89 g/mol
Exact Mass534.19
IUPAC Namebis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+)
SMILESC(C=Cc1ccccc1)=Cc1ccccc1.C1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.[Zr+2]
InChIInChI=1S/C16H14.2C9H11.Zr/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;2*1-2-5-9-7-3-6-8(9)4-1;/h1-14H;2*1-2,4,6,9H,3,5,7H2;/q;2*-1;+2
InChIKeyZQQFYWHVZRXDIQ-UHFFFAOYSA-N
XLogP9.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.89
LogP ≤ 59.38
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'}

Analyze bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+) with MolForge

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Related Compounds

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CID 151071578
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
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4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
[(E)-2-[(6S)-6-fluorocyclohexa-1,3-dien-1-yl]ethenyl]benzene
CID 89327796
CID 11087023
CID 11087023
azane;1,1'-biphenyl;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
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Frequently Asked Questions

What is the IUPAC name of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+)?
The IUPAC name of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+) (CID 174403588) is bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+).
What is the SMILES notation for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+)?
The canonical SMILES for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+) is C(C=Cc1ccccc1)=Cc1ccccc1.C1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.[Zr+2].
What is the InChIKey of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+)?
The InChIKey is ZQQFYWHVZRXDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.2C9H11.Zr/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;2*1-2-5-9-7-3-6-8(9)4-1;/h1-14H;2*1-2,4,6,9H,3,5,7H2;/q;2*-1;+2.
What are the key properties of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+)?
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+) has a molecular weight of 535.89 g/mol, XLogP of 9.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+) is sourced from PubChem (CID 174403588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).