CID 87466275

C46H56Cl2Zr-2 — CID 87466275

IUPAC—
SMILESCC(C)=[Zr+2].CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C18H25.C3H6.2ClH.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;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-2;;;/h7-13H,1-6H3;4,12,14-16H,5-11H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyTWQILYGYGADSBY-UHFFFAOYSA-L
MW771.08 g/mol
LogP6.77
Rot. Bonds2

About CID 87466275

CID 87466275 (PubChem CID 87466275) has the molecular formula C46H56Cl2Zr-2 and a molecular weight of 771.08 g/mol.

Molecular Properties

Compound NameCID 87466275
PubChem CID87466275
Molecular FormulaC46H56Cl2Zr-2
Molecular Weight771.08 g/mol
Exact Mass768.28
IUPAC Name—
SMILESCC(C)=[Zr+2].CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C18H25.C3H6.2ClH.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;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-2;;;/h7-13H,1-6H3;4,12,14-16H,5-11H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyTWQILYGYGADSBY-UHFFFAOYSA-L
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.08
LogP ≤ 56.77
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 87466275?
The IUPAC name of CID 87466275 (CID 87466275) is not available.
What is the SMILES notation for CID 87466275?
The canonical SMILES for CID 87466275 is CC(C)=[Zr+2].CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.[Cl-].[Cl-].
What is the InChIKey of CID 87466275?
The InChIKey is TWQILYGYGADSBY-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C18H25.C3H6.2ClH.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;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-2;;;/h7-13H,1-6H3;4,12,14-16H,5-11H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87466275?
CID 87466275 has a molecular weight of 771.08 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87466275 is sourced from PubChem (CID 87466275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).