[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+)

C37H62Cl2OSiZr — CID 162298375

IUPAC[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+)
SMILESCC1CC2C(c3ccc(C(C)(C)C)cc3)CCCC2C1[Si](C)(C)C1C(C)C(C)C2C3CCCCC3OC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C35H56OSi.2CH3.2ClH.Zr/c1-21-20-29-26(24-16-18-25(19-17-24)35(4,5)6)13-11-14-27(29)33(21)37(7,8)34-23(3)22(2)31-28-12-9-10-15-30(28)36-32(31)34;;;;;/h16-19,21-23,26-34H,9-15,20H2,1-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyVJBVPYBSFDYTFS-UHFFFAOYSA-L
MW713.12 g/mol
LogP12.11
Rot. Bonds3

About [4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+)

[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+) (PubChem CID 162298375) has the molecular formula C37H62Cl2OSiZr and a molecular weight of 713.12 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+).

Molecular Properties

Compound Name[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+)
PubChem CID162298375
Molecular FormulaC37H62Cl2OSiZr
Molecular Weight713.12 g/mol
Exact Mass710.30
IUPAC Name[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+)
SMILESCC1CC2C(c3ccc(C(C)(C)C)cc3)CCCC2C1[Si](C)(C)C1C(C)C(C)C2C3CCCCC3OC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C35H56OSi.2CH3.2ClH.Zr/c1-21-20-29-26(24-16-18-25(19-17-24)35(4,5)6)13-11-14-27(29)33(21)37(7,8)34-23(3)22(2)31-28-12-9-10-15-30(28)36-32(31)34;;;;;/h16-19,21-23,26-34H,9-15,20H2,1-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyVJBVPYBSFDYTFS-UHFFFAOYSA-L
XLogP12.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.12
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+)?
The IUPAC name of [4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+) (CID 162298375) is [4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+).
What is the SMILES notation for [4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+)?
The canonical SMILES for [4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+) is CC1CC2C(c3ccc(C(C)(C)C)cc3)CCCC2C1[Si](C)(C)C1C(C)C(C)C2C3CCCCC3OC21.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of [4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+)?
The InChIKey is VJBVPYBSFDYTFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H56OSi.2CH3.2ClH.Zr/c1-21-20-29-26(24-16-18-25(19-17-24)35(4,5)6)13-11-14-27(29)33(21)37(7,8)34-23(3)22(2)31-28-12-9-10-15-30(28)36-32(31)34;;;;;/h16-19,21-23,26-34H,9-15,20H2,1-8H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of [4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+)?
[4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+) has a molecular weight of 713.12 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(1,2-dimethyl-2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[b][1]benzofuran-3-yl)-dimethylsilane;carbanide;dichlorozirconium(2+) is sourced from PubChem (CID 162298375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).