CID 175335761

C44H36Cl2F2O2SiZr — CID 175335761

IUPAC—
SMILESCc1ccc(C2=Cc3c(ccc(C)c3-c3ccc(F)cc3)C2C[Si]CC2C(c3ccc(C)o3)=Cc3c2ccc(C)c3-c2ccc(F)cc2)o1.Cl[Zr]Cl
InChIInChI=1S/C44H36F2O2Si.2ClH.Zr/c1-25-5-17-33-37(43(25)29-9-13-31(45)14-10-29)21-35(41-19-7-27(3)47-41)39(33)23-49-24-40-34-18-6-26(2)44(30-11-15-32(46)16-12-30)38(34)22-36(40)42-20-8-28(4)48-42;;;/h5-22,39-40H,23-24H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyANMBOZBDNZVDDB-UHFFFAOYSA-L
MW824.98 g/mol
LogP13.61
Rot. Bonds8

About CID 175335761

CID 175335761 (PubChem CID 175335761) has the molecular formula C44H36Cl2F2O2SiZr and a molecular weight of 824.98 g/mol.

Molecular Properties

Compound NameCID 175335761
PubChem CID175335761
Molecular FormulaC44H36Cl2F2O2SiZr
Molecular Weight824.98 g/mol
Exact Mass822.09
IUPAC Name—
SMILESCc1ccc(C2=Cc3c(ccc(C)c3-c3ccc(F)cc3)C2C[Si]CC2C(c3ccc(C)o3)=Cc3c2ccc(C)c3-c2ccc(F)cc2)o1.Cl[Zr]Cl
InChIInChI=1S/C44H36F2O2Si.2ClH.Zr/c1-25-5-17-33-37(43(25)29-9-13-31(45)14-10-29)21-35(41-19-7-27(3)47-41)39(33)23-49-24-40-34-18-6-26(2)44(30-11-15-32(46)16-12-30)38(34)22-36(40)42-20-8-28(4)48-42;;;/h5-22,39-40H,23-24H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyANMBOZBDNZVDDB-UHFFFAOYSA-L
XLogP13.61
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.98
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175335761?
The IUPAC name of CID 175335761 (CID 175335761) is not available.
What is the SMILES notation for CID 175335761?
The canonical SMILES for CID 175335761 is Cc1ccc(C2=Cc3c(ccc(C)c3-c3ccc(F)cc3)C2C[Si]CC2C(c3ccc(C)o3)=Cc3c2ccc(C)c3-c2ccc(F)cc2)o1.Cl[Zr]Cl.
What is the InChIKey of CID 175335761?
The InChIKey is ANMBOZBDNZVDDB-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H36F2O2Si.2ClH.Zr/c1-25-5-17-33-37(43(25)29-9-13-31(45)14-10-29)21-35(41-19-7-27(3)47-41)39(33)23-49-24-40-34-18-6-26(2)44(30-11-15-32(46)16-12-30)38(34)22-36(40)42-20-8-28(4)48-42;;;/h5-22,39-40H,23-24H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 175335761?
CID 175335761 has a molecular weight of 824.98 g/mol, XLogP of 13.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175335761 is sourced from PubChem (CID 175335761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).