CID 87465047

C57H68Cl2Zr-2 — CID 87465047

IUPAC—
SMILESCC(C)(C)c1ccc(C(=[Zr+2])c2ccc(C(C)(C)C)cc2)cc1.CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C21H26.C11H17.2ClH.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;1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7-13H,1-6H3;7-14H,1-6H3;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyVXJJHWMYUAQHEQ-UHFFFAOYSA-L
MW915.30 g/mol
LogP9.86
Rot. Bonds2

About CID 87465047

CID 87465047 (PubChem CID 87465047) has the molecular formula C57H68Cl2Zr-2 and a molecular weight of 915.30 g/mol.

Molecular Properties

Compound NameCID 87465047
PubChem CID87465047
Molecular FormulaC57H68Cl2Zr-2
Molecular Weight915.30 g/mol
Exact Mass912.38
IUPAC Name—
SMILESCC(C)(C)c1ccc(C(=[Zr+2])c2ccc(C(C)(C)C)cc2)cc1.CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C21H26.C11H17.2ClH.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;1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7-13H,1-6H3;7-14H,1-6H3;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyVXJJHWMYUAQHEQ-UHFFFAOYSA-L
XLogP9.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.30
LogP ≤ 59.86
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 87465047?
The IUPAC name of CID 87465047 (CID 87465047) is not available.
What is the SMILES notation for CID 87465047?
The canonical SMILES for CID 87465047 is CC(C)(C)c1ccc(C(=[Zr+2])c2ccc(C(C)(C)C)cc2)cc1.CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].
What is the InChIKey of CID 87465047?
The InChIKey is VXJJHWMYUAQHEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C21H26.C11H17.2ClH.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;1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;1-8-6-9(2)10(7-8)11(3,4)5;;;/h7-13H,1-6H3;7-14H,1-6H3;7-8H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87465047?
CID 87465047 has a molecular weight of 915.30 g/mol, XLogP of 9.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87465047 is sourced from PubChem (CID 87465047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).