CID 87447726

C43H48Cl2Zr-2 — CID 87447726

IUPAC—
SMILESCC(C)(C)C1=CC[C-]=C1.CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCC(=[Zr+2])c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C9H13.C9H10.2ClH.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;1-9(2,3)8-6-4-5-7-8;1-2-6-9-7-4-3-5-8-9;;;/h7-13H,1-6H3;6-7H,4H2,1-3H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyREMAJMXQIYUZTN-UHFFFAOYSA-L
MW726.99 g/mol
LogP5.99
Rot. Bonds2

About CID 87447726

CID 87447726 (PubChem CID 87447726) has the molecular formula C43H48Cl2Zr-2 and a molecular weight of 726.99 g/mol.

Molecular Properties

Compound NameCID 87447726
PubChem CID87447726
Molecular FormulaC43H48Cl2Zr-2
Molecular Weight726.99 g/mol
Exact Mass724.22
IUPAC Name—
SMILESCC(C)(C)C1=CC[C-]=C1.CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCC(=[Zr+2])c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C9H13.C9H10.2ClH.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;1-9(2,3)8-6-4-5-7-8;1-2-6-9-7-4-3-5-8-9;;;/h7-13H,1-6H3;6-7H,4H2,1-3H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyREMAJMXQIYUZTN-UHFFFAOYSA-L
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.99
LogP ≤ 55.99
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 87447939
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CID 87215352
CID 87215352
CID 161478483
CID 161478483
CID 87463931
CID 87463931
CID 87465047
CID 87465047
CID 87448966
CID 87448966
3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87448809
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride
CID 87109698
CID 87763389
CID 87763389

Frequently Asked Questions

What is the IUPAC name of CID 87447726?
The IUPAC name of CID 87447726 (CID 87447726) is not available.
What is the SMILES notation for CID 87447726?
The canonical SMILES for CID 87447726 is CC(C)(C)C1=CC[C-]=C1.CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCC(=[Zr+2])c1ccccc1.[Cl-].[Cl-].
What is the InChIKey of CID 87447726?
The InChIKey is REMAJMXQIYUZTN-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C9H13.C9H10.2ClH.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;1-9(2,3)8-6-4-5-7-8;1-2-6-9-7-4-3-5-8-9;;;/h7-13H,1-6H3;6-7H,4H2,1-3H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87447726?
CID 87447726 has a molecular weight of 726.99 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447726 is sourced from PubChem (CID 87447726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).