CID 158856446

C54H58Cl2Zr-2 — CID 158856446

IUPAC—
SMILESCC(=[Zr+2])c1ccc2ccccc2c1.CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(C2(C)C3CC4CC(C3)CC2C4)c[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C17H23.C12H10.2ClH.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;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-10-7-8-11-5-3-4-6-12(11)9-10;;;/h8-12H,7H2,1-6H3;3-5,12-13,15-16H,6-10H2,1-2H3;3-9H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPAUBYENLKUYYKF-UHFFFAOYSA-L
MW869.19 g/mol
LogP7.81
Rot. Bonds2

About CID 158856446

CID 158856446 (PubChem CID 158856446) has the molecular formula C54H58Cl2Zr-2 and a molecular weight of 869.19 g/mol.

Molecular Properties

Compound NameCID 158856446
PubChem CID158856446
Molecular FormulaC54H58Cl2Zr-2
Molecular Weight869.19 g/mol
Exact Mass866.30
IUPAC Name—
SMILESCC(=[Zr+2])c1ccc2ccccc2c1.CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(C2(C)C3CC4CC(C3)CC2C4)c[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C17H23.C12H10.2ClH.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;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-10-7-8-11-5-3-4-6-12(11)9-10;;;/h8-12H,7H2,1-6H3;3-5,12-13,15-16H,6-10H2,1-2H3;3-9H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPAUBYENLKUYYKF-UHFFFAOYSA-L
XLogP7.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.19
LogP ≤ 57.81
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 158856446?
The IUPAC name of CID 158856446 (CID 158856446) is not available.
What is the SMILES notation for CID 158856446?
The canonical SMILES for CID 158856446 is CC(=[Zr+2])c1ccc2ccccc2c1.CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(C2(C)C3CC4CC(C3)CC2C4)c[cH-]1.[Cl-].[Cl-].
What is the InChIKey of CID 158856446?
The InChIKey is PAUBYENLKUYYKF-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C17H23.C12H10.2ClH.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;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-10-7-8-11-5-3-4-6-12(11)9-10;;;/h8-12H,7H2,1-6H3;3-5,12-13,15-16H,6-10H2,1-2H3;3-9H,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 158856446?
CID 158856446 has a molecular weight of 869.19 g/mol, XLogP of 7.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158856446 is sourced from PubChem (CID 158856446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).