CID 87702966

C64H73Cl2SiZr-3 — CID 87702966

IUPAC—
SMILESCCC(C)c1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.CCC(C)c1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C26H33.C12H7Si.2ClH.Zr/c2*1-8-18(6)23-11-20-10-9-19(7)26(25(20)15-23)24-13-21(16(2)3)12-22(14-24)17(4)5;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*9-18H,8H2,1-7H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyJZHOJZPHYYKAFY-UHFFFAOYSA-L
MW1032.50 g/mol
LogP19.09
Rot. Bonds10

About CID 87702966

CID 87702966 (PubChem CID 87702966) has the molecular formula C64H73Cl2SiZr-3 and a molecular weight of 1032.50 g/mol.

Molecular Properties

Compound NameCID 87702966
PubChem CID87702966
Molecular FormulaC64H73Cl2SiZr-3
Molecular Weight1032.50 g/mol
Exact Mass1029.39
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.CCC(C)c1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C26H33.C12H7Si.2ClH.Zr/c2*1-8-18(6)23-11-20-10-9-19(7)26(25(20)15-23)24-13-21(16(2)3)12-22(14-24)17(4)5;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*9-18H,8H2,1-7H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyJZHOJZPHYYKAFY-UHFFFAOYSA-L
XLogP19.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.50
LogP ≤ 519.09
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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Frequently Asked Questions

What is the IUPAC name of CID 87702966?
The IUPAC name of CID 87702966 (CID 87702966) is not available.
What is the SMILES notation for CID 87702966?
The canonical SMILES for CID 87702966 is CCC(C)c1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.CCC(C)c1cc2c(-c3cc(C(C)C)cc(C(C)C)c3)c(C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87702966?
The InChIKey is JZHOJZPHYYKAFY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H33.C12H7Si.2ClH.Zr/c2*1-8-18(6)23-11-20-10-9-19(7)26(25(20)15-23)24-13-21(16(2)3)12-22(14-24)17(4)5;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*9-18H,8H2,1-7H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87702966?
CID 87702966 has a molecular weight of 1032.50 g/mol, XLogP of 19.09, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702966 is sourced from PubChem (CID 87702966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).