CID 87866641

C43H50Cl2SiZr — CID 87866641

IUPAC—
SMILESCCC(C)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C31H43.C12H7Si.2ClH.Zr/c1-12-20(2)22-15-21-13-14-27(31(9,10)11)28(26(21)18-22)23-16-24(29(3,4)5)19-25(17-23)30(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h13-20H,12H2,1-11H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyULQLFIAERSOQMN-UHFFFAOYSA-L
MW757.09 g/mol
LogP12.13
Rot. Bonds3

About CID 87866641

CID 87866641 (PubChem CID 87866641) has the molecular formula C43H50Cl2SiZr and a molecular weight of 757.09 g/mol.

Molecular Properties

Compound NameCID 87866641
PubChem CID87866641
Molecular FormulaC43H50Cl2SiZr
Molecular Weight757.09 g/mol
Exact Mass754.21
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C31H43.C12H7Si.2ClH.Zr/c1-12-20(2)22-15-21-13-14-27(31(9,10)11)28(26(21)18-22)23-16-24(29(3,4)5)19-25(17-23)30(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h13-20H,12H2,1-11H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyULQLFIAERSOQMN-UHFFFAOYSA-L
XLogP12.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.09
LogP ≤ 512.13
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 87866641?
The IUPAC name of CID 87866641 (CID 87866641) is not available.
What is the SMILES notation for CID 87866641?
The canonical SMILES for CID 87866641 is CCC(C)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866641?
The InChIKey is ULQLFIAERSOQMN-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H43.C12H7Si.2ClH.Zr/c1-12-20(2)22-15-21-13-14-27(31(9,10)11)28(26(21)18-22)23-16-24(29(3,4)5)19-25(17-23)30(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h13-20H,12H2,1-11H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866641?
CID 87866641 has a molecular weight of 757.09 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866641 is sourced from PubChem (CID 87866641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).