bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)

C46H54SiZr — CID 173245558

IUPACbis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)
SMILESCCCCCc1ccc(-c2cccc3[cH-]c(CC)c([Si](C)(C)c4c(CC)[cH-]c5cccc(-c6ccc(CCCCC)cc6)c45)c23)cc1.[Zr+2]
InChIInChI=1S/C46H54Si.Zr/c1-7-11-13-17-33-23-27-37(28-24-33)41-21-15-19-39-31-35(9-3)45(43(39)41)47(5,6)46-36(10-4)32-40-20-16-22-42(44(40)46)38-29-25-34(26-30-38)18-14-12-8-2;/h15-16,19-32H,7-14,17-18H2,1-6H3;/q-2;+2
InChIKeyDSMRUZNPAALBPP-UHFFFAOYSA-N
MW726.25 g/mol
LogP12.18
Rot. Bonds14

About bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)

bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+) (PubChem CID 173245558) has the molecular formula C46H54SiZr and a molecular weight of 726.25 g/mol. Its IUPAC name is bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+).

Molecular Properties

Compound Namebis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)
PubChem CID173245558
Molecular FormulaC46H54SiZr
Molecular Weight726.25 g/mol
Exact Mass724.30
IUPAC Namebis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)
SMILESCCCCCc1ccc(-c2cccc3[cH-]c(CC)c([Si](C)(C)c4c(CC)[cH-]c5cccc(-c6ccc(CCCCC)cc6)c45)c23)cc1.[Zr+2]
InChIInChI=1S/C46H54Si.Zr/c1-7-11-13-17-33-23-27-37(28-24-33)41-21-15-19-39-31-35(9-3)45(43(39)41)47(5,6)46-36(10-4)32-40-20-16-22-42(44(40)46)38-29-25-34(26-30-38)18-14-12-8-2;/h15-16,19-32H,7-14,17-18H2,1-6H3;/q-2;+2
InChIKeyDSMRUZNPAALBPP-UHFFFAOYSA-N
XLogP12.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.25
LogP ≤ 512.18
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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Related Compounds

bis[7-(4-ethylphenyl)-2-propan-2-yl-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(4+);dichloride
CID 87558368
bis(2-ethyl-7-phenyl-3H-inden-3-id-1-yl)-diphenylsilane;butane;hafnium(4+)
CID 173019968
3-(4-pentylphenyl)benzene-1,2-diol
CID 70366115
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
4-(4-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
CID 142736081
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-iodo-2-(4-octylphenyl)benzene
CID 87323299
bis[2-ethyl-4-(4-pentylphenyl)-1H-inden-1-yl]-dimethylsilane
CID 22994922
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 101237602
dichloro-methyl-[4-[4-(4-pentylphenyl)phenyl]phenyl]silane
CID 158513645
1,2-dimethoxy-3-(4-pentylphenyl)benzene
CID 175313159

Frequently Asked Questions

What is the IUPAC name of bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)?
The IUPAC name of bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+) (CID 173245558) is bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+).
What is the SMILES notation for bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)?
The canonical SMILES for bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+) is CCCCCc1ccc(-c2cccc3[cH-]c(CC)c([Si](C)(C)c4c(CC)[cH-]c5cccc(-c6ccc(CCCCC)cc6)c45)c23)cc1.[Zr+2].
What is the InChIKey of bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)?
The InChIKey is DSMRUZNPAALBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54Si.Zr/c1-7-11-13-17-33-23-27-37(28-24-33)41-21-15-19-39-31-35(9-3)45(43(39)41)47(5,6)46-36(10-4)32-40-20-16-22-42(44(40)46)38-29-25-34(26-30-38)18-14-12-8-2;/h15-16,19-32H,7-14,17-18H2,1-6H3;/q-2;+2.
What are the key properties of bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+)?
bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+) has a molecular weight of 726.25 g/mol, XLogP of 12.18, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-ethyl-7-(4-pentylphenyl)-3H-inden-3-id-1-yl]-dimethylsilane;zirconium(2+) is sourced from PubChem (CID 173245558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).