CID 162130912

C48H58Cl2Zr-2 — CID 162130912

IUPAC—
SMILESCC(C)(C)c1ccc(C=[Zr+2])cc1.CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCc1[cH-]c(C)cc1C(C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C12H19.C11H14.2ClH.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;1-6-10-7-9(2)8-11(10)12(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;;;/h8-12H,7H2,1-6H3;7-8H,6H2,1-5H3;1,5-8H,2-4H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUOHUGQHHWOVFHG-UHFFFAOYSA-L
MW797.12 g/mol
LogP6.71
Rot. Bonds2

About CID 162130912

CID 162130912 (PubChem CID 162130912) has the molecular formula C48H58Cl2Zr-2 and a molecular weight of 797.12 g/mol.

Molecular Properties

Compound NameCID 162130912
PubChem CID162130912
Molecular FormulaC48H58Cl2Zr-2
Molecular Weight797.12 g/mol
Exact Mass794.30
IUPAC Name—
SMILESCC(C)(C)c1ccc(C=[Zr+2])cc1.CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCc1[cH-]c(C)cc1C(C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C12H19.C11H14.2ClH.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;1-6-10-7-9(2)8-11(10)12(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;;;/h8-12H,7H2,1-6H3;7-8H,6H2,1-5H3;1,5-8H,2-4H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUOHUGQHHWOVFHG-UHFFFAOYSA-L
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.12
LogP ≤ 56.71
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 162130912?
The IUPAC name of CID 162130912 (CID 162130912) is not available.
What is the SMILES notation for CID 162130912?
The canonical SMILES for CID 162130912 is CC(C)(C)c1ccc(C=[Zr+2])cc1.CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCc1[cH-]c(C)cc1C(C)(C)C.[Cl-].[Cl-].
What is the InChIKey of CID 162130912?
The InChIKey is UOHUGQHHWOVFHG-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C12H19.C11H14.2ClH.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;1-6-10-7-9(2)8-11(10)12(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;;;/h8-12H,7H2,1-6H3;7-8H,6H2,1-5H3;1,5-8H,2-4H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 162130912?
CID 162130912 has a molecular weight of 797.12 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162130912 is sourced from PubChem (CID 162130912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).