CID 87447642

C36H40Cl2Zr-2 — CID 87447642

IUPAC—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C25H25.C6H10.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;1-2-4-6-5-3-1;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeySSGJAFGYHNSDJE-UHFFFAOYSA-L
MW634.85 g/mol
LogP4.08
Rot. Bonds

About CID 87447642

CID 87447642 (PubChem CID 87447642) has the molecular formula C36H40Cl2Zr-2 and a molecular weight of 634.85 g/mol.

Molecular Properties

Compound NameCID 87447642
PubChem CID87447642
Molecular FormulaC36H40Cl2Zr-2
Molecular Weight634.85 g/mol
Exact Mass632.16
IUPAC Name—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C25H25.C6H10.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;1-2-4-6-5-3-1;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeySSGJAFGYHNSDJE-UHFFFAOYSA-L
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.85
LogP ≤ 54.08
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 87447642?
The IUPAC name of CID 87447642 (CID 87447642) is not available.
What is the SMILES notation for CID 87447642?
The canonical SMILES for CID 87447642 is CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.
What is the InChIKey of CID 87447642?
The InChIKey is SSGJAFGYHNSDJE-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C6H10.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;1-2-4-6-5-3-1;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87447642?
CID 87447642 has a molecular weight of 634.85 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447642 is sourced from PubChem (CID 87447642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).