CID 87866538

C43H42Cl2SiZr — CID 87866538

IUPAC—
SMILESCC(C)c1cc(-c2c(C(C)(C)C)ccc3[cH-]c(-c4ccccc4)cc23)cc(C(C)C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C31H35.C12H7Si.2ClH.Zr/c1-20(2)24-16-25(21(3)4)18-27(17-24)30-28-19-26(22-11-9-8-10-12-22)15-23(28)13-14-29(30)31(5,6)7;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h8-21H,1-7H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyWYNAYQYIMOBMBT-UHFFFAOYSA-L
MW749.03 g/mol
LogP11.94
Rot. Bonds4

About CID 87866538

CID 87866538 (PubChem CID 87866538) has the molecular formula C43H42Cl2SiZr and a molecular weight of 749.03 g/mol.

Molecular Properties

Compound NameCID 87866538
PubChem CID87866538
Molecular FormulaC43H42Cl2SiZr
Molecular Weight749.03 g/mol
Exact Mass746.15
IUPAC Name—
SMILESCC(C)c1cc(-c2c(C(C)(C)C)ccc3[cH-]c(-c4ccccc4)cc23)cc(C(C)C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C31H35.C12H7Si.2ClH.Zr/c1-20(2)24-16-25(21(3)4)18-27(17-24)30-28-19-26(22-11-9-8-10-12-22)15-23(28)13-14-29(30)31(5,6)7;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h8-21H,1-7H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyWYNAYQYIMOBMBT-UHFFFAOYSA-L
XLogP11.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.03
LogP ≤ 511.94
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 87866538?
The IUPAC name of CID 87866538 (CID 87866538) is not available.
What is the SMILES notation for CID 87866538?
The canonical SMILES for CID 87866538 is CC(C)c1cc(-c2c(C(C)(C)C)ccc3[cH-]c(-c4ccccc4)cc23)cc(C(C)C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866538?
The InChIKey is WYNAYQYIMOBMBT-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H35.C12H7Si.2ClH.Zr/c1-20(2)24-16-25(21(3)4)18-27(17-24)30-28-19-26(22-11-9-8-10-12-22)15-23(28)13-14-29(30)31(5,6)7;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h8-21H,1-7H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866538?
CID 87866538 has a molecular weight of 749.03 g/mol, XLogP of 11.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866538 is sourced from PubChem (CID 87866538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).