CID 158492740

C41H44Cl2Zr-2 — CID 158492740

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(C)c(C)[cH-]1.Cc1ccc(C=[Zr+2])cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C8H11.C8H8.2ClH.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;1-6-4-7(2)8(3)5-6;1-7-3-5-8(2)6-4-7;;;/h8-12H,7H2,1-6H3;4-5H,1-3H3;1,3-6H,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBDOYJGKSFCQZOM-UHFFFAOYSA-L
MW698.93 g/mol
LogP4.48
Rot. Bonds1

About CID 158492740

CID 158492740 (PubChem CID 158492740) has the molecular formula C41H44Cl2Zr-2 and a molecular weight of 698.93 g/mol.

Molecular Properties

Compound NameCID 158492740
PubChem CID158492740
Molecular FormulaC41H44Cl2Zr-2
Molecular Weight698.93 g/mol
Exact Mass696.19
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(C)c(C)[cH-]1.Cc1ccc(C=[Zr+2])cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C8H11.C8H8.2ClH.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;1-6-4-7(2)8(3)5-6;1-7-3-5-8(2)6-4-7;;;/h8-12H,7H2,1-6H3;4-5H,1-3H3;1,3-6H,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBDOYJGKSFCQZOM-UHFFFAOYSA-L
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.93
LogP ≤ 54.48
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 158492740?
The IUPAC name of CID 158492740 (CID 158492740) is not available.
What is the SMILES notation for CID 158492740?
The canonical SMILES for CID 158492740 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(C)c(C)[cH-]1.Cc1ccc(C=[Zr+2])cc1.[Cl-].[Cl-].
What is the InChIKey of CID 158492740?
The InChIKey is BDOYJGKSFCQZOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C8H11.C8H8.2ClH.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;1-6-4-7(2)8(3)5-6;1-7-3-5-8(2)6-4-7;;;/h8-12H,7H2,1-6H3;4-5H,1-3H3;1,3-6H,2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 158492740?
CID 158492740 has a molecular weight of 698.93 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158492740 is sourced from PubChem (CID 158492740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).