CID 87702872

C60H65Cl2SiZr-3 — CID 87702872

IUPAC—
SMILESCCC(C)c1cc2c(-c3ccccc3C)c(C(C)(C)C)ccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C24H29.C12H7Si.2ClH.Zr/c2*1-7-16(2)19-14-18-12-13-22(24(4,5)6)23(21(18)15-19)20-11-9-8-10-17(20)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*8-16H,7H2,1-6H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyFTWZMVTZHIGDEZ-UHFFFAOYSA-L
MW976.40 g/mol
LogP17.19
Rot. Bonds6

About CID 87702872

CID 87702872 (PubChem CID 87702872) has the molecular formula C60H65Cl2SiZr-3 and a molecular weight of 976.40 g/mol.

Molecular Properties

Compound NameCID 87702872
PubChem CID87702872
Molecular FormulaC60H65Cl2SiZr-3
Molecular Weight976.40 g/mol
Exact Mass973.33
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3ccccc3C)c(C(C)(C)C)ccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C24H29.C12H7Si.2ClH.Zr/c2*1-7-16(2)19-14-18-12-13-22(24(4,5)6)23(21(18)15-19)20-11-9-8-10-17(20)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*8-16H,7H2,1-6H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyFTWZMVTZHIGDEZ-UHFFFAOYSA-L
XLogP17.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.40
LogP ≤ 517.19
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 87702872?
The IUPAC name of CID 87702872 (CID 87702872) is not available.
What is the SMILES notation for CID 87702872?
The canonical SMILES for CID 87702872 is CCC(C)c1cc2c(-c3ccccc3C)c(C(C)(C)C)ccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87702872?
The InChIKey is FTWZMVTZHIGDEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H29.C12H7Si.2ClH.Zr/c2*1-7-16(2)19-14-18-12-13-22(24(4,5)6)23(21(18)15-19)20-11-9-8-10-17(20)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*8-16H,7H2,1-6H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87702872?
CID 87702872 has a molecular weight of 976.40 g/mol, XLogP of 17.19, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702872 is sourced from PubChem (CID 87702872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).