CID 87448801

C47H50Cl2F2Zr-4 — CID 87448801

IUPAC—
SMILESC=[Zr].CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Fc1cc[c-]cc1.Fc1cc[c-]cc1
InChIInChI=1S/C23H21.C11H17.2C6H4F.CH2.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-5-9-6-7-10(8-9)11(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h5-7,10-13H,9H2,1-4H3;7-9H,5H2,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyUTDDRUMGITXVTJ-UHFFFAOYSA-N
MW815.04 g/mol
LogP13.09
Rot. Bonds1

About CID 87448801

CID 87448801 (PubChem CID 87448801) has the molecular formula C47H50Cl2F2Zr-4 and a molecular weight of 815.04 g/mol.

Molecular Properties

Compound NameCID 87448801
PubChem CID87448801
Molecular FormulaC47H50Cl2F2Zr-4
Molecular Weight815.04 g/mol
Exact Mass812.23
IUPAC Name—
SMILESC=[Zr].CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Fc1cc[c-]cc1.Fc1cc[c-]cc1
InChIInChI=1S/C23H21.C11H17.2C6H4F.CH2.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-5-9-6-7-10(8-9)11(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h5-7,10-13H,9H2,1-4H3;7-9H,5H2,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyUTDDRUMGITXVTJ-UHFFFAOYSA-N
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.04
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 87448801 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 87448801?
The IUPAC name of CID 87448801 (CID 87448801) is not available.
What is the SMILES notation for CID 87448801?
The canonical SMILES for CID 87448801 is C=[Zr].CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Fc1cc[c-]cc1.Fc1cc[c-]cc1.
What is the InChIKey of CID 87448801?
The InChIKey is UTDDRUMGITXVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21.C11H17.2C6H4F.CH2.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-5-9-6-7-10(8-9)11(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h5-7,10-13H,9H2,1-4H3;7-9H,5H2,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87448801?
CID 87448801 has a molecular weight of 815.04 g/mol, XLogP of 13.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448801 is sourced from PubChem (CID 87448801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).