CID 87866355

C35H34Cl2SiZr — CID 87866355

IUPAC—
SMILESCCc1cc2c(-c3ccccc3C(C)C)c(C(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C23H27.C12H7Si.2ClH.Zr/c1-6-17-13-18-11-12-20(16(4)5)23(22(18)14-17)21-10-8-7-9-19(21)15(2)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h7-16H,6H2,1-5H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyMJMDMNWORKHTRU-UHFFFAOYSA-L
MW644.87 g/mol
LogP9.53
Rot. Bonds4

About CID 87866355

CID 87866355 (PubChem CID 87866355) has the molecular formula C35H34Cl2SiZr and a molecular weight of 644.87 g/mol.

Molecular Properties

Compound NameCID 87866355
PubChem CID87866355
Molecular FormulaC35H34Cl2SiZr
Molecular Weight644.87 g/mol
Exact Mass642.09
IUPAC Name—
SMILESCCc1cc2c(-c3ccccc3C(C)C)c(C(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C23H27.C12H7Si.2ClH.Zr/c1-6-17-13-18-11-12-20(16(4)5)23(22(18)14-17)21-10-8-7-9-19(21)15(2)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h7-16H,6H2,1-5H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyMJMDMNWORKHTRU-UHFFFAOYSA-L
XLogP9.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.87
LogP ≤ 59.53
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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Related Compounds

CID 87866285
CID 87866285
CID 87703732
CID 87703732
CID 87866700
CID 87866700
CID 87703112
CID 87703112
CID 87866753
CID 87866753
CID 87866614
CID 87866614
CID 87866725
CID 87866725
CID 87866303
CID 87866303
CID 87866437
CID 87866437
CID 87866305
CID 87866305
CID 87866337
CID 87866337
CID 87866719
CID 87866719

Frequently Asked Questions

What is the IUPAC name of CID 87866355?
The IUPAC name of CID 87866355 (CID 87866355) is not available.
What is the SMILES notation for CID 87866355?
The canonical SMILES for CID 87866355 is CCc1cc2c(-c3ccccc3C(C)C)c(C(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866355?
The InChIKey is MJMDMNWORKHTRU-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H27.C12H7Si.2ClH.Zr/c1-6-17-13-18-11-12-20(16(4)5)23(22(18)14-17)21-10-8-7-9-19(21)15(2)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h7-16H,6H2,1-5H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866355?
CID 87866355 has a molecular weight of 644.87 g/mol, XLogP of 9.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866355 is sourced from PubChem (CID 87866355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).