CID 87866378

C36H30Cl2F6SiZr — CID 87866378

IUPAC—
SMILESCCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C24H23F6.C12H7Si.2ClH.Zr/c1-4-6-15-7-8-16-9-17(14(3)5-2)12-21(16)22(15)18-10-19(23(25,26)27)13-20(11-18)24(28,29)30;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h7-14H,4-6H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyFURFJIPJLGTQSJ-UHFFFAOYSA-L
MW766.84 g/mol
LogP11.23
Rot. Bonds5

About CID 87866378

CID 87866378 (PubChem CID 87866378) has the molecular formula C36H30Cl2F6SiZr and a molecular weight of 766.84 g/mol.

Molecular Properties

Compound NameCID 87866378
PubChem CID87866378
Molecular FormulaC36H30Cl2F6SiZr
Molecular Weight766.84 g/mol
Exact Mass764.04
IUPAC Name—
SMILESCCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C24H23F6.C12H7Si.2ClH.Zr/c1-4-6-15-7-8-16-9-17(14(3)5-2)12-21(16)22(15)18-10-19(23(25,26)27)13-20(11-18)24(28,29)30;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h7-14H,4-6H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyFURFJIPJLGTQSJ-UHFFFAOYSA-L
XLogP11.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.84
LogP ≤ 511.23
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'}

Analyze CID 87866378 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 87866396
CID 87866396
CID 87866279
CID 87866279
CID 87866641
CID 87866641
CID 87866732
CID 87866732
CID 87866344
CID 87866344
CID 87866237
CID 87866237
CID 87866692
CID 87866692
CID 87866557
CID 87866557
CID 87866800
CID 87866800
CID 87866244
CID 87866244
CID 87703181
CID 87703181
CID 87702888
CID 87702888

Frequently Asked Questions

What is the IUPAC name of CID 87866378?
The IUPAC name of CID 87866378 (CID 87866378) is not available.
What is the SMILES notation for CID 87866378?
The canonical SMILES for CID 87866378 is CCCc1ccc2[cH-]c(C(C)CC)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866378?
The InChIKey is FURFJIPJLGTQSJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H23F6.C12H7Si.2ClH.Zr/c1-4-6-15-7-8-16-9-17(14(3)5-2)12-21(16)22(15)18-10-19(23(25,26)27)13-20(11-18)24(28,29)30;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h7-14H,4-6H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866378?
CID 87866378 has a molecular weight of 766.84 g/mol, XLogP of 11.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866378 is sourced from PubChem (CID 87866378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).