CID 161478483

C44H50Cl2Zr-2 — CID 161478483

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCC(=[Zr+2])c1ccccc1.Cc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C10H15.C9H10.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-8-5-6-9(7-8)10(2,3)4;1-2-6-9-7-4-3-5-8-9;;;/h8-12H,7H2,1-6H3;5-7H,1-4H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUQSUZZLEVNLIJZ-UHFFFAOYSA-L
MW741.01 g/mol
LogP5.63
Rot. Bonds2

About CID 161478483

CID 161478483 (PubChem CID 161478483) has the molecular formula C44H50Cl2Zr-2 and a molecular weight of 741.01 g/mol.

Molecular Properties

Compound NameCID 161478483
PubChem CID161478483
Molecular FormulaC44H50Cl2Zr-2
Molecular Weight741.01 g/mol
Exact Mass738.23
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCC(=[Zr+2])c1ccccc1.Cc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C10H15.C9H10.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-8-5-6-9(7-8)10(2,3)4;1-2-6-9-7-4-3-5-8-9;;;/h8-12H,7H2,1-6H3;5-7H,1-4H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUQSUZZLEVNLIJZ-UHFFFAOYSA-L
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.01
LogP ≤ 55.63
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 161478483?
The IUPAC name of CID 161478483 (CID 161478483) is not available.
What is the SMILES notation for CID 161478483?
The canonical SMILES for CID 161478483 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCC(=[Zr+2])c1ccccc1.Cc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-].
What is the InChIKey of CID 161478483?
The InChIKey is UQSUZZLEVNLIJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C10H15.C9H10.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-8-5-6-9(7-8)10(2,3)4;1-2-6-9-7-4-3-5-8-9;;;/h8-12H,7H2,1-6H3;5-7H,1-4H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 161478483?
CID 161478483 has a molecular weight of 741.01 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161478483 is sourced from PubChem (CID 161478483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).