CID 87448741

C53H62Cl2F2Zr-4 — CID 87448741

IUPAC—
SMILESC=[Zr].CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cl.Cl.Fc1c[c-]ccc1.Fc1c[c-]ccc1
InChIInChI=1S/C31H37.C9H13.2C6H4F.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;1-9(2,3)8-6-4-5-7-8;2*7-6-4-2-1-3-5-6;;;;/h12-16H,11H2,1-10H3;6-7H,4H2,1-3H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;
InChIKeySOJTZEHFYPRDSR-UHFFFAOYSA-N
MW899.20 g/mol
LogP15.28
Rot. Bonds

About CID 87448741

CID 87448741 (PubChem CID 87448741) has the molecular formula C53H62Cl2F2Zr-4 and a molecular weight of 899.20 g/mol.

Molecular Properties

Compound NameCID 87448741
PubChem CID87448741
Molecular FormulaC53H62Cl2F2Zr-4
Molecular Weight899.20 g/mol
Exact Mass896.33
IUPAC Name—
SMILESC=[Zr].CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cl.Cl.Fc1c[c-]ccc1.Fc1c[c-]ccc1
InChIInChI=1S/C31H37.C9H13.2C6H4F.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;1-9(2,3)8-6-4-5-7-8;2*7-6-4-2-1-3-5-6;;;;/h12-16H,11H2,1-10H3;6-7H,4H2,1-3H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;
InChIKeySOJTZEHFYPRDSR-UHFFFAOYSA-N
XLogP15.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.20
LogP ≤ 515.28
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 87448741?
The IUPAC name of CID 87448741 (CID 87448741) is not available.
What is the SMILES notation for CID 87448741?
The canonical SMILES for CID 87448741 is C=[Zr].CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cl.Cl.Fc1c[c-]ccc1.Fc1c[c-]ccc1.
What is the InChIKey of CID 87448741?
The InChIKey is SOJTZEHFYPRDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37.C9H13.2C6H4F.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;1-9(2,3)8-6-4-5-7-8;2*7-6-4-2-1-3-5-6;;;;/h12-16H,11H2,1-10H3;6-7H,4H2,1-3H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87448741?
CID 87448741 has a molecular weight of 899.20 g/mol, XLogP of 15.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448741 is sourced from PubChem (CID 87448741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).