carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium

C33H53O3SiZr-5 — CID 89052514

IUPACcarbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[CH3-].[H]/[C-]=C\C1(O[Si](CC)(CC)CC)C(C)=CC2(CC1(C)C)OC(C)C(C)O2.[Zr]
InChIInChI=1S/C21H37O3Si.2C5H5.2CH3.Zr/c1-10-21(24-25(11-2,12-3)13-4)16(5)14-20(15-19(21,8)9)22-17(6)18(7)23-20;2*1-2-4-5-3-1;;;/h1,10,14,17-18H,11-13,15H2,2-9H3;2*1-3H,4H2;2*1H3;/q5*-1;
InChIKeyNOFVOYZDCPXMIA-UHFFFAOYSA-N
MW617.09 g/mol
LogP9.14
Rot. Bonds6

About carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium

carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium (PubChem CID 89052514) has the molecular formula C33H53O3SiZr-5 and a molecular weight of 617.09 g/mol. Its IUPAC name is carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium.

Molecular Properties

Compound Namecarbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium
PubChem CID89052514
Molecular FormulaC33H53O3SiZr-5
Molecular Weight617.09 g/mol
Exact Mass615.28
IUPAC Namecarbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[CH3-].[H]/[C-]=C\C1(O[Si](CC)(CC)CC)C(C)=CC2(CC1(C)C)OC(C)C(C)O2.[Zr]
InChIInChI=1S/C21H37O3Si.2C5H5.2CH3.Zr/c1-10-21(24-25(11-2,12-3)13-4)16(5)14-20(15-19(21,8)9)22-17(6)18(7)23-20;2*1-2-4-5-3-1;;;/h1,10,14,17-18H,11-13,15H2,2-9H3;2*1-3H,4H2;2*1H3;/q5*-1;
InChIKeyNOFVOYZDCPXMIA-UHFFFAOYSA-N
XLogP9.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.09
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium?
The IUPAC name of carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium (CID 89052514) is carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium.
What is the SMILES notation for carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium?
The canonical SMILES for carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium is [C-]1=CC=CC1.[C-]1=CC=CC1.[CH3-].[CH3-].[H]/[C-]=C\C1(O[Si](CC)(CC)CC)C(C)=CC2(CC1(C)C)OC(C)C(C)O2.[Zr].
What is the InChIKey of carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium?
The InChIKey is NOFVOYZDCPXMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37O3Si.2C5H5.2CH3.Zr/c1-10-21(24-25(11-2,12-3)13-4)16(5)14-20(15-19(21,8)9)22-17(6)18(7)23-20;2*1-2-4-5-3-1;;;/h1,10,14,17-18H,11-13,15H2,2-9H3;2*1-3H,4H2;2*1H3;/q5*-1;.
What are the key properties of carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium?
carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium has a molecular weight of 617.09 g/mol, XLogP of 9.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(cyclopenta-1,3-diene);(8-ethenyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)oxy-triethylsilane;zirconium is sourced from PubChem (CID 89052514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).