CID 87866742

C41H30Cl2SiZr — CID 87866742

IUPAC—
SMILESCc1cc(C)cc(-c2c(-c3ccccc3)ccc3[cH-]c(-c4ccccc4)cc23)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C29H23.C12H7Si.2ClH.Zr/c1-20-15-21(2)17-26(16-20)29-27(23-11-7-4-8-12-23)14-13-24-18-25(19-28(24)29)22-9-5-3-6-10-22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h3-19H,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyVWHIKSDXBMKKKN-UHFFFAOYSA-L
MW712.91 g/mol
LogP10.68
Rot. Bonds3

About CID 87866742

CID 87866742 (PubChem CID 87866742) has the molecular formula C41H30Cl2SiZr and a molecular weight of 712.91 g/mol.

Molecular Properties

Compound NameCID 87866742
PubChem CID87866742
Molecular FormulaC41H30Cl2SiZr
Molecular Weight712.91 g/mol
Exact Mass710.05
IUPAC Name—
SMILESCc1cc(C)cc(-c2c(-c3ccccc3)ccc3[cH-]c(-c4ccccc4)cc23)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C29H23.C12H7Si.2ClH.Zr/c1-20-15-21(2)17-26(16-20)29-27(23-11-7-4-8-12-23)14-13-24-18-25(19-28(24)29)22-9-5-3-6-10-22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h3-19H,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyVWHIKSDXBMKKKN-UHFFFAOYSA-L
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.91
LogP ≤ 510.68
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

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CID 87702888
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CID 173230180
CID 87866538
CID 87866538
CID 87866303
CID 87866303
CID 87866692
CID 87866692
CID 87702832
CID 87702832
CID 87866732
CID 87866732
CID 87866237
CID 87866237
CID 87906280
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CID 87703413
CID 87703413

Frequently Asked Questions

What is the IUPAC name of CID 87866742?
The IUPAC name of CID 87866742 (CID 87866742) is not available.
What is the SMILES notation for CID 87866742?
The canonical SMILES for CID 87866742 is Cc1cc(C)cc(-c2c(-c3ccccc3)ccc3[cH-]c(-c4ccccc4)cc23)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866742?
The InChIKey is VWHIKSDXBMKKKN-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H23.C12H7Si.2ClH.Zr/c1-20-15-21(2)17-26(16-20)29-27(23-11-7-4-8-12-23)14-13-24-18-25(19-28(24)29)22-9-5-3-6-10-22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h3-19H,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866742?
CID 87866742 has a molecular weight of 712.91 g/mol, XLogP of 10.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866742 is sourced from PubChem (CID 87866742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).