butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+)

C59H92SiZr — CID 162274119

IUPACbutyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+)
SMILESCC.CC.CCCC[Si](C)(C1CCC2C(c3ccccc3)CCCC21)C1CCC2C(c3ccccc3)CCCC21.[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4].c1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C35H50Si.C16H18.2C2H6.4CH3.Zr/c1-3-4-25-36(2,34-23-21-30-28(17-11-19-32(30)34)26-13-7-5-8-14-26)35-24-22-31-29(18-12-20-33(31)35)27-15-9-6-10-16-27;1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;2*1-2;;;;;/h5-10,13-16,28-35H,3-4,11-12,17-25H2,1-2H3;1-6,9-12H,7-8,13-14H2;2*1-2H3;4*1H3;/q;;;;4*-1;+4
InChIKeyVZZSQFYCKZRMQS-UHFFFAOYSA-N
MW920.70 g/mol
LogP18.70
Rot. Bonds12

About butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+)

butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+) (PubChem CID 162274119) has the molecular formula C59H92SiZr and a molecular weight of 920.70 g/mol. Its IUPAC name is butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+).

Molecular Properties

Compound Namebutyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+)
PubChem CID162274119
Molecular FormulaC59H92SiZr
Molecular Weight920.70 g/mol
Exact Mass918.60
IUPAC Namebutyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+)
SMILESCC.CC.CCCC[Si](C)(C1CCC2C(c3ccccc3)CCCC21)C1CCC2C(c3ccccc3)CCCC21.[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4].c1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C35H50Si.C16H18.2C2H6.4CH3.Zr/c1-3-4-25-36(2,34-23-21-30-28(17-11-19-32(30)34)26-13-7-5-8-14-26)35-24-22-31-29(18-12-20-33(31)35)27-15-9-6-10-16-27;1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;2*1-2;;;;;/h5-10,13-16,28-35H,3-4,11-12,17-25H2,1-2H3;1-6,9-12H,7-8,13-14H2;2*1-2H3;4*1H3;/q;;;;4*-1;+4
InChIKeyVZZSQFYCKZRMQS-UHFFFAOYSA-N
XLogP18.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.70
LogP ≤ 518.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+)?
The IUPAC name of butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+) (CID 162274119) is butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+).
What is the SMILES notation for butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+)?
The canonical SMILES for butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+) is CC.CC.CCCC[Si](C)(C1CCC2C(c3ccccc3)CCCC21)C1CCC2C(c3ccccc3)CCCC21.[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4].c1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+)?
The InChIKey is VZZSQFYCKZRMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50Si.C16H18.2C2H6.4CH3.Zr/c1-3-4-25-36(2,34-23-21-30-28(17-11-19-32(30)34)26-13-7-5-8-14-26)35-24-22-31-29(18-12-20-33(31)35)27-15-9-6-10-16-27;1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;2*1-2;;;;;/h5-10,13-16,28-35H,3-4,11-12,17-25H2,1-2H3;1-6,9-12H,7-8,13-14H2;2*1-2H3;4*1H3;/q;;;;4*-1;+4.
What are the key properties of butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+)?
butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+) has a molecular weight of 920.70 g/mol, XLogP of 18.70, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-methyl-bis(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)silane;carbanide;ethane;4-phenylbutylbenzene;zirconium(4+) is sourced from PubChem (CID 162274119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).