CID 159815762

C53H60Cl2Zr-2 — CID 159815762

IUPAC—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC(C)(C)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37.C13H10.C9H13.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9(2,3)8-6-4-5-7-8;;;/h12-16H,11H2,1-10H3;1-10H;4-7H,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyRQFFUSMHKXWPJC-UHFFFAOYSA-L
MW859.19 g/mol
LogP8.02
Rot. Bonds2

About CID 159815762

CID 159815762 (PubChem CID 159815762) has the molecular formula C53H60Cl2Zr-2 and a molecular weight of 859.19 g/mol.

Molecular Properties

Compound NameCID 159815762
PubChem CID159815762
Molecular FormulaC53H60Cl2Zr-2
Molecular Weight859.19 g/mol
Exact Mass856.31
IUPAC Name—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC(C)(C)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37.C13H10.C9H13.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9(2,3)8-6-4-5-7-8;;;/h12-16H,11H2,1-10H3;1-10H;4-7H,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyRQFFUSMHKXWPJC-UHFFFAOYSA-L
XLogP8.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.19
LogP ≤ 58.02
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 159815762?
The IUPAC name of CID 159815762 (CID 159815762) is not available.
What is the SMILES notation for CID 159815762?
The canonical SMILES for CID 159815762 is CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC(C)(C)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 159815762?
The InChIKey is RQFFUSMHKXWPJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.C13H10.C9H13.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9(2,3)8-6-4-5-7-8;;;/h12-16H,11H2,1-10H3;1-10H;4-7H,1-3H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 159815762?
CID 159815762 has a molecular weight of 859.19 g/mol, XLogP of 8.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159815762 is sourced from PubChem (CID 159815762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).