CID 159199470

C51H60Cl2Zr-2 — CID 159199470

IUPAC—
SMILESC[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1c[cH-]c(C)c1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H37.C15H14.C7H9.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-6-3-4-7(2)5-6;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-6,8-11H,12-13H2;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQIOHMBMLDLMDLN-UHFFFAOYSA-L
MW835.17 g/mol
LogP7.19
Rot. Bonds4

About CID 159199470

CID 159199470 (PubChem CID 159199470) has the molecular formula C51H60Cl2Zr-2 and a molecular weight of 835.17 g/mol.

Molecular Properties

Compound NameCID 159199470
PubChem CID159199470
Molecular FormulaC51H60Cl2Zr-2
Molecular Weight835.17 g/mol
Exact Mass832.31
IUPAC Name—
SMILESC[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1c[cH-]c(C)c1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H37.C15H14.C7H9.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-6-3-4-7(2)5-6;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-6,8-11H,12-13H2;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQIOHMBMLDLMDLN-UHFFFAOYSA-L
XLogP7.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.17
LogP ≤ 57.19
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 159199470?
The IUPAC name of CID 159199470 (CID 159199470) is not available.
What is the SMILES notation for CID 159199470?
The canonical SMILES for CID 159199470 is C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1c[cH-]c(C)c1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of CID 159199470?
The InChIKey is QIOHMBMLDLMDLN-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C15H14.C7H9.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-6-3-4-7(2)5-6;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-6,8-11H,12-13H2;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 159199470?
CID 159199470 has a molecular weight of 835.17 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159199470 is sourced from PubChem (CID 159199470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).