CID 87215698

C54H58Cl2Zr-2 — CID 87215698

IUPAC—
SMILESCC(=[Zr+2])c1ccc2ccccc2c1.CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C17H23.C12H10.2ClH.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;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-10-7-8-11-5-3-4-6-12(11)9-10;;;/h7-13H,1-6H3;4-5,11-13,15-16H,6-10H2,1-2H3;3-9H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRZBOGVGIBBGSFU-UHFFFAOYSA-L
MW869.19 g/mol
LogP8.42
Rot. Bonds2

About CID 87215698

CID 87215698 (PubChem CID 87215698) has the molecular formula C54H58Cl2Zr-2 and a molecular weight of 869.19 g/mol.

Molecular Properties

Compound NameCID 87215698
PubChem CID87215698
Molecular FormulaC54H58Cl2Zr-2
Molecular Weight869.19 g/mol
Exact Mass866.30
IUPAC Name—
SMILESCC(=[Zr+2])c1ccc2ccccc2c1.CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C17H23.C12H10.2ClH.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;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-10-7-8-11-5-3-4-6-12(11)9-10;;;/h7-13H,1-6H3;4-5,11-13,15-16H,6-10H2,1-2H3;3-9H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyRZBOGVGIBBGSFU-UHFFFAOYSA-L
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.19
LogP ≤ 58.42
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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Related Compounds

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CID 87465047
2-methyl-2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;1-phenylpropylidenezirconium(2+);2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87215800
CID 87448379
CID 87448379
CID 173156261
CID 173156261
CID 87215352
CID 87215352
CID 87772501
CID 87772501
CID 87465011
CID 87465011
CID 87215055
CID 87215055
CID 173138301
CID 173138301

Frequently Asked Questions

What is the IUPAC name of CID 87215698?
The IUPAC name of CID 87215698 (CID 87215698) is not available.
What is the SMILES notation for CID 87215698?
The canonical SMILES for CID 87215698 is CC(=[Zr+2])c1ccc2ccccc2c1.CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1[C-]=CC(C2(C)C3CC4CC(C3)CC2C4)=C1.[Cl-].[Cl-].
What is the InChIKey of CID 87215698?
The InChIKey is RZBOGVGIBBGSFU-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C17H23.C12H10.2ClH.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;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;1-2-10-7-8-11-5-3-4-6-12(11)9-10;;;/h7-13H,1-6H3;4-5,11-13,15-16H,6-10H2,1-2H3;3-9H,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87215698?
CID 87215698 has a molecular weight of 869.19 g/mol, XLogP of 8.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87215698 is sourced from PubChem (CID 87215698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).