CID 87448795

C45H52Cl2Zr-2 — CID 87448795

IUPAC—
SMILESCC(=[Zr+2])c1ccc(C)cc1.CC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C9H10.C5H5.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-3-9-6-4-8(2)5-7-9;1-2-4-5-3-1;;;/h11-17H,1-10H3;4-7H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyGVWOWFLDKIZQGF-UHFFFAOYSA-L
MW755.04 g/mol
LogP6.55
Rot. Bonds1

About CID 87448795

CID 87448795 (PubChem CID 87448795) has the molecular formula C45H52Cl2Zr-2 and a molecular weight of 755.04 g/mol.

Molecular Properties

Compound NameCID 87448795
PubChem CID87448795
Molecular FormulaC45H52Cl2Zr-2
Molecular Weight755.04 g/mol
Exact Mass752.25
IUPAC Name—
SMILESCC(=[Zr+2])c1ccc(C)cc1.CC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C9H10.C5H5.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-3-9-6-4-8(2)5-7-9;1-2-4-5-3-1;;;/h11-17H,1-10H3;4-7H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyGVWOWFLDKIZQGF-UHFFFAOYSA-L
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.04
LogP ≤ 56.55
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

CID 87449189
CID 87449189
CID 87449192
CID 87449192
CID 87448324
CID 87448324
CID 87447903
CID 87447903
CID 173156261
CID 173156261
CID 87448966
CID 87448966
CID 87447642
CID 87447642
CID 87448740
CID 87448740
CID 87448379
CID 87448379
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87448125
[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87101964
CID 87448524
CID 87448524

Frequently Asked Questions

What is the IUPAC name of CID 87448795?
The IUPAC name of CID 87448795 (CID 87448795) is not available.
What is the SMILES notation for CID 87448795?
The canonical SMILES for CID 87448795 is CC(=[Zr+2])c1ccc(C)cc1.CC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of CID 87448795?
The InChIKey is GVWOWFLDKIZQGF-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.C9H10.C5H5.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-3-9-6-4-8(2)5-7-9;1-2-4-5-3-1;;;/h11-17H,1-10H3;4-7H,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87448795?
CID 87448795 has a molecular weight of 755.04 g/mol, XLogP of 6.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448795 is sourced from PubChem (CID 87448795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).