CID 87703112

C60H65Cl2SiZr-3 — CID 87703112

IUPAC—
SMILESCC(C)c1cc2c(-c3ccccc3C(C)C)c(C(C)C)ccc2[cH-]1.CC(C)c1cc2c(-c3ccccc3C(C)C)c(C(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C24H29.C12H7Si.2ClH.Zr/c2*1-15(2)19-13-18-11-12-21(17(5)6)24(23(18)14-19)22-10-8-7-9-20(22)16(3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-17H,1-6H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyIJFXJPRBYHKMHL-UHFFFAOYSA-L
MW976.40 g/mol
LogP17.69
Rot. Bonds8

About CID 87703112

CID 87703112 (PubChem CID 87703112) has the molecular formula C60H65Cl2SiZr-3 and a molecular weight of 976.40 g/mol.

Molecular Properties

Compound NameCID 87703112
PubChem CID87703112
Molecular FormulaC60H65Cl2SiZr-3
Molecular Weight976.40 g/mol
Exact Mass973.33
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccccc3C(C)C)c(C(C)C)ccc2[cH-]1.CC(C)c1cc2c(-c3ccccc3C(C)C)c(C(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C24H29.C12H7Si.2ClH.Zr/c2*1-15(2)19-13-18-11-12-21(17(5)6)24(23(18)14-19)22-10-8-7-9-20(22)16(3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-17H,1-6H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyIJFXJPRBYHKMHL-UHFFFAOYSA-L
XLogP17.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.40
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 87866303
CID 87866303
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CID 87702578
CID 87702578
CID 87866355
CID 87866355
CID 87702732
CID 87702732
CID 87703564
CID 87703564
CID 87702431
CID 87702431
CID 87703732
CID 87703732
CID 87702452
CID 87702452
CID 87703130
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CID 87703076

Frequently Asked Questions

What is the IUPAC name of CID 87703112?
The IUPAC name of CID 87703112 (CID 87703112) is not available.
What is the SMILES notation for CID 87703112?
The canonical SMILES for CID 87703112 is CC(C)c1cc2c(-c3ccccc3C(C)C)c(C(C)C)ccc2[cH-]1.CC(C)c1cc2c(-c3ccccc3C(C)C)c(C(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703112?
The InChIKey is IJFXJPRBYHKMHL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H29.C12H7Si.2ClH.Zr/c2*1-15(2)19-13-18-11-12-21(17(5)6)24(23(18)14-19)22-10-8-7-9-20(22)16(3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*7-17H,1-6H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703112?
CID 87703112 has a molecular weight of 976.40 g/mol, XLogP of 17.69, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703112 is sourced from PubChem (CID 87703112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).