CID 87448803

C51H58Cl2F2Zr-4 — CID 87448803

IUPAC—
SMILESC=[Zr].CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC1=CC(C)[C-]=C1.Cl.Cl.Fc1c[c-]ccc1.Fc1c[c-]ccc1
InChIInChI=1S/C31H37.C7H9.2C6H4F.CH2.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-6-3-4-7(2)5-6;2*7-6-4-2-1-3-5-6;;;;/h12-16H,11H2,1-10H3;3,5,7H,1-2H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyAXGKRFIUWUAMGG-UHFFFAOYSA-N
MW871.15 g/mol
LogP14.50
Rot. Bonds

About CID 87448803

CID 87448803 (PubChem CID 87448803) has the molecular formula C51H58Cl2F2Zr-4 and a molecular weight of 871.15 g/mol.

Molecular Properties

Compound NameCID 87448803
PubChem CID87448803
Molecular FormulaC51H58Cl2F2Zr-4
Molecular Weight871.15 g/mol
Exact Mass868.30
IUPAC Name—
SMILESC=[Zr].CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC1=CC(C)[C-]=C1.Cl.Cl.Fc1c[c-]ccc1.Fc1c[c-]ccc1
InChIInChI=1S/C31H37.C7H9.2C6H4F.CH2.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-6-3-4-7(2)5-6;2*7-6-4-2-1-3-5-6;;;;/h12-16H,11H2,1-10H3;3,5,7H,1-2H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyAXGKRFIUWUAMGG-UHFFFAOYSA-N
XLogP14.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.15
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87448803?
The IUPAC name of CID 87448803 (CID 87448803) is not available.
What is the SMILES notation for CID 87448803?
The canonical SMILES for CID 87448803 is C=[Zr].CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC1=CC(C)[C-]=C1.Cl.Cl.Fc1c[c-]ccc1.Fc1c[c-]ccc1.
What is the InChIKey of CID 87448803?
The InChIKey is AXGKRFIUWUAMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37.C7H9.2C6H4F.CH2.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-6-3-4-7(2)5-6;2*7-6-4-2-1-3-5-6;;;;/h12-16H,11H2,1-10H3;3,5,7H,1-2H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87448803?
CID 87448803 has a molecular weight of 871.15 g/mol, XLogP of 14.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448803 is sourced from PubChem (CID 87448803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).