CID 87465011

C42H52Cl2Zr-2 — CID 87465011

IUPAC—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C25H25.C11H17.C6H10.2ClH.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;1-8-6-9(2)10(7-8)11(3,4)5;1-2-4-6-5-3-1;;;/h7-13H,1-6H3;7-8H,1-5H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyZGGSCSBXJLJNEU-UHFFFAOYSA-L
MW719.01 g/mol
LogP6.14
Rot. Bonds

About CID 87465011

CID 87465011 (PubChem CID 87465011) has the molecular formula C42H52Cl2Zr-2 and a molecular weight of 719.01 g/mol.

Molecular Properties

Compound NameCID 87465011
PubChem CID87465011
Molecular FormulaC42H52Cl2Zr-2
Molecular Weight719.01 g/mol
Exact Mass716.25
IUPAC Name—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C25H25.C11H17.C6H10.2ClH.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;1-8-6-9(2)10(7-8)11(3,4)5;1-2-4-6-5-3-1;;;/h7-13H,1-6H3;7-8H,1-5H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyZGGSCSBXJLJNEU-UHFFFAOYSA-L
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.01
LogP ≤ 56.14
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 87465011?
The IUPAC name of CID 87465011 (CID 87465011) is not available.
What is the SMILES notation for CID 87465011?
The canonical SMILES for CID 87465011 is CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.
What is the InChIKey of CID 87465011?
The InChIKey is ZGGSCSBXJLJNEU-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C11H17.C6H10.2ClH.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;1-8-6-9(2)10(7-8)11(3,4)5;1-2-4-6-5-3-1;;;/h7-13H,1-6H3;7-8H,1-5H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87465011?
CID 87465011 has a molecular weight of 719.01 g/mol, XLogP of 6.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87465011 is sourced from PubChem (CID 87465011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).