CID 87702732

C64H73Cl2SiZr-3 — CID 87702732

IUPAC—
SMILESCCC(C)c1cc2c(-c3ccccc3C(C)C)c(C(C)(C)C)ccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C(C)C)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C26H33.C12H7Si.2ClH.Zr/c2*1-8-18(4)20-15-19-13-14-24(26(5,6)7)25(23(19)16-20)22-12-10-9-11-21(22)17(2)3;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
InChIKeyKPRDCNKGXFGPLT-UHFFFAOYSA-L
MW1032.50 g/mol
LogP18.82
Rot. Bonds8

About CID 87702732

CID 87702732 (PubChem CID 87702732) has the molecular formula C64H73Cl2SiZr-3 and a molecular weight of 1032.50 g/mol.

Molecular Properties

Compound NameCID 87702732
PubChem CID87702732
Molecular FormulaC64H73Cl2SiZr-3
Molecular Weight1032.50 g/mol
Exact Mass1029.39
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3ccccc3C(C)C)c(C(C)(C)C)ccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C(C)C)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C26H33.C12H7Si.2ClH.Zr/c2*1-8-18(4)20-15-19-13-14-24(26(5,6)7)25(23(19)16-20)22-12-10-9-11-21(22)17(2)3;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
InChIKeyKPRDCNKGXFGPLT-UHFFFAOYSA-L
XLogP18.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.50
LogP ≤ 518.82
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 87702732?
The IUPAC name of CID 87702732 (CID 87702732) is not available.
What is the SMILES notation for CID 87702732?
The canonical SMILES for CID 87702732 is CCC(C)c1cc2c(-c3ccccc3C(C)C)c(C(C)(C)C)ccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C(C)C)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87702732?
The InChIKey is KPRDCNKGXFGPLT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H33.C12H7Si.2ClH.Zr/c2*1-8-18(4)20-15-19-13-14-24(26(5,6)7)25(23(19)16-20)22-12-10-9-11-21(22)17(2)3;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 87702732?
CID 87702732 has a molecular weight of 1032.50 g/mol, XLogP of 18.82, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702732 is sourced from PubChem (CID 87702732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).