CID 158600756

C56H66Cl2Zr-2 — CID 158600756

IUPAC—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H37.C15H14.C10H15.2ClH.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;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-8-5-6-9(7-8)10(2,3)4;;;/h12-16H,11H2,1-10H3;1-6,8-11H,12-13H2;5-7H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeySCLNOPCFNAIAHO-UHFFFAOYSA-L
MW901.27 g/mol
LogP8.71
Rot. Bonds4

About CID 158600756

CID 158600756 (PubChem CID 158600756) has the molecular formula C56H66Cl2Zr-2 and a molecular weight of 901.27 g/mol.

Molecular Properties

Compound NameCID 158600756
PubChem CID158600756
Molecular FormulaC56H66Cl2Zr-2
Molecular Weight901.27 g/mol
Exact Mass898.36
IUPAC Name—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H37.C15H14.C10H15.2ClH.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;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-8-5-6-9(7-8)10(2,3)4;;;/h12-16H,11H2,1-10H3;1-6,8-11H,12-13H2;5-7H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeySCLNOPCFNAIAHO-UHFFFAOYSA-L
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.27
LogP ≤ 58.71
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 158600756?
The IUPAC name of CID 158600756 (CID 158600756) is not available.
What is the SMILES notation for CID 158600756?
The canonical SMILES for CID 158600756 is CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of CID 158600756?
The InChIKey is SCLNOPCFNAIAHO-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.C15H14.C10H15.2ClH.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;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-8-5-6-9(7-8)10(2,3)4;;;/h12-16H,11H2,1-10H3;1-6,8-11H,12-13H2;5-7H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 158600756?
CID 158600756 has a molecular weight of 901.27 g/mol, XLogP of 8.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158600756 is sourced from PubChem (CID 158600756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).