CID 87866750

C40H48Cl2Si3Zr — CID 87866750

IUPAC—
SMILESCC(C)c1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C28H41Si2.C12H7Si.2ClH.Zr/c1-19(2)25-13-12-20-14-22(28(3,4)5)17-26(20)27(25)21-15-23(29(6,7)8)18-24(16-21)30(9,10)11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h12-19H,1-11H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyDFCWIIPOFDZENW-UHFFFAOYSA-L
MW775.21 g/mol
LogP10.24
Rot. Bonds4

About CID 87866750

CID 87866750 (PubChem CID 87866750) has the molecular formula C40H48Cl2Si3Zr and a molecular weight of 775.21 g/mol.

Molecular Properties

Compound NameCID 87866750
PubChem CID87866750
Molecular FormulaC40H48Cl2Si3Zr
Molecular Weight775.21 g/mol
Exact Mass772.15
IUPAC Name—
SMILESCC(C)c1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C28H41Si2.C12H7Si.2ClH.Zr/c1-19(2)25-13-12-20-14-22(28(3,4)5)17-26(20)27(25)21-15-23(29(6,7)8)18-24(16-21)30(9,10)11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h12-19H,1-11H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyDFCWIIPOFDZENW-UHFFFAOYSA-L
XLogP10.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.21
LogP ≤ 510.24
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 87866750?
The IUPAC name of CID 87866750 (CID 87866750) is not available.
What is the SMILES notation for CID 87866750?
The canonical SMILES for CID 87866750 is CC(C)c1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866750?
The InChIKey is DFCWIIPOFDZENW-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H41Si2.C12H7Si.2ClH.Zr/c1-19(2)25-13-12-20-14-22(28(3,4)5)17-26(20)27(25)21-15-23(29(6,7)8)18-24(16-21)30(9,10)11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h12-19H,1-11H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866750?
CID 87866750 has a molecular weight of 775.21 g/mol, XLogP of 10.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866750 is sourced from PubChem (CID 87866750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).