CID 87866753

C37H30Cl2SiZr — CID 87866753

IUPAC—
SMILESCCc1cc2c(-c3ccccc3-c3ccccc3)c(CC)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C25H23.C12H7Si.2ClH.Zr/c1-3-18-16-21-15-14-19(4-2)25(24(21)17-18)23-13-9-8-12-22(23)20-10-6-5-7-11-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-17H,3-4H2,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyYELRVKWYVJDRQQ-UHFFFAOYSA-L
MW664.86 g/mol
LogP9.52
Rot. Bonds4

About CID 87866753

CID 87866753 (PubChem CID 87866753) has the molecular formula C37H30Cl2SiZr and a molecular weight of 664.86 g/mol.

Molecular Properties

Compound NameCID 87866753
PubChem CID87866753
Molecular FormulaC37H30Cl2SiZr
Molecular Weight664.86 g/mol
Exact Mass662.05
IUPAC Name—
SMILESCCc1cc2c(-c3ccccc3-c3ccccc3)c(CC)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C25H23.C12H7Si.2ClH.Zr/c1-3-18-16-21-15-14-19(4-2)25(24(21)17-18)23-13-9-8-12-22(23)20-10-6-5-7-11-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-17H,3-4H2,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyYELRVKWYVJDRQQ-UHFFFAOYSA-L
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.86
LogP ≤ 59.52
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 87866649
CID 87866649
CID 87866725
CID 87866725
CID 87866614
CID 87866614
CID 87866337
CID 87866337
CID 87866305
CID 87866305
CID 87866355
CID 87866355
CID 87866285
CID 87866285
CID 87702346
CID 87702346
CID 87702663
CID 87702663
CID 87703697
CID 87703697
CID 87866700
CID 87866700
CID 87703124
CID 87703124

Frequently Asked Questions

What is the IUPAC name of CID 87866753?
The IUPAC name of CID 87866753 (CID 87866753) is not available.
What is the SMILES notation for CID 87866753?
The canonical SMILES for CID 87866753 is CCc1cc2c(-c3ccccc3-c3ccccc3)c(CC)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866753?
The InChIKey is YELRVKWYVJDRQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H23.C12H7Si.2ClH.Zr/c1-3-18-16-21-15-14-19(4-2)25(24(21)17-18)23-13-9-8-12-22(23)20-10-6-5-7-11-20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-17H,3-4H2,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866753?
CID 87866753 has a molecular weight of 664.86 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866753 is sourced from PubChem (CID 87866753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).