CID 87448966

C39H48Cl2Zr-2 — CID 87448966

IUPAC—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCCCC(=[Zr+2])CCCC.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C9H18.C5H5.2ClH.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;1-3-5-7-9-8-6-4-2;1-2-4-5-3-1;;;/h7-13H,1-6H3;3-8H2,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyJTXDNMIOCSSXQG-UHFFFAOYSA-L
MW678.94 g/mol
LogP5.50
Rot. Bonds6

About CID 87448966

CID 87448966 (PubChem CID 87448966) has the molecular formula C39H48Cl2Zr-2 and a molecular weight of 678.94 g/mol.

Molecular Properties

Compound NameCID 87448966
PubChem CID87448966
Molecular FormulaC39H48Cl2Zr-2
Molecular Weight678.94 g/mol
Exact Mass676.22
IUPAC Name—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCCCC(=[Zr+2])CCCC.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C9H18.C5H5.2ClH.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;1-3-5-7-9-8-6-4-2;1-2-4-5-3-1;;;/h7-13H,1-6H3;3-8H2,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyJTXDNMIOCSSXQG-UHFFFAOYSA-L
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.94
LogP ≤ 55.50
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 87448966?
The IUPAC name of CID 87448966 (CID 87448966) is not available.
What is the SMILES notation for CID 87448966?
The canonical SMILES for CID 87448966 is CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCCCC(=[Zr+2])CCCC.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of CID 87448966?
The InChIKey is JTXDNMIOCSSXQG-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C9H18.C5H5.2ClH.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;1-3-5-7-9-8-6-4-2;1-2-4-5-3-1;;;/h7-13H,1-6H3;3-8H2,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87448966?
CID 87448966 has a molecular weight of 678.94 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448966 is sourced from PubChem (CID 87448966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).