CID 87866732

C45H46Cl2SiZr — CID 87866732

IUPAC—
SMILESCCC(C)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(-c3ccccc3)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C33H39.C12H7Si.2ClH.Zr/c1-9-22(2)25-17-24-15-16-29(23-13-11-10-12-14-23)31(30(24)20-25)26-18-27(32(3,4)5)21-28(19-26)33(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h10-22H,9H2,1-8H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyWHKDFYLRWJLHRE-UHFFFAOYSA-L
MW777.08 g/mol
LogP12.50
Rot. Bonds4

About CID 87866732

CID 87866732 (PubChem CID 87866732) has the molecular formula C45H46Cl2SiZr and a molecular weight of 777.08 g/mol.

Molecular Properties

Compound NameCID 87866732
PubChem CID87866732
Molecular FormulaC45H46Cl2SiZr
Molecular Weight777.08 g/mol
Exact Mass774.18
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(-c3ccccc3)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C33H39.C12H7Si.2ClH.Zr/c1-9-22(2)25-17-24-15-16-29(23-13-11-10-12-14-23)31(30(24)20-25)26-18-27(32(3,4)5)21-28(19-26)33(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h10-22H,9H2,1-8H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyWHKDFYLRWJLHRE-UHFFFAOYSA-L
XLogP12.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.08
LogP ≤ 512.50
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 87866732?
The IUPAC name of CID 87866732 (CID 87866732) is not available.
What is the SMILES notation for CID 87866732?
The canonical SMILES for CID 87866732 is CCC(C)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(-c3ccccc3)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866732?
The InChIKey is WHKDFYLRWJLHRE-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H39.C12H7Si.2ClH.Zr/c1-9-22(2)25-17-24-15-16-29(23-13-11-10-12-14-23)31(30(24)20-25)26-18-27(32(3,4)5)21-28(19-26)33(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h10-22H,9H2,1-8H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866732?
CID 87866732 has a molecular weight of 777.08 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866732 is sourced from PubChem (CID 87866732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).