CID 87449086

C47H48Cl2Zr-2 — CID 87449086

IUPAC—
SMILESCC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29.C15H14.C5H5.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-8,11-15H,9-10H2,1-6H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyOIMUOGUQDFJGBM-UHFFFAOYSA-L
MW775.03 g/mol
LogP6.39
Rot. Bonds4

About CID 87449086

CID 87449086 (PubChem CID 87449086) has the molecular formula C47H48Cl2Zr-2 and a molecular weight of 775.03 g/mol.

Molecular Properties

Compound NameCID 87449086
PubChem CID87449086
Molecular FormulaC47H48Cl2Zr-2
Molecular Weight775.03 g/mol
Exact Mass772.22
IUPAC Name—
SMILESCC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29.C15H14.C5H5.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-8,11-15H,9-10H2,1-6H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyOIMUOGUQDFJGBM-UHFFFAOYSA-L
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.03
LogP ≤ 56.39
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 87448524
CID 87448524
CID 87448324
CID 87448324
CID 87449153
CID 87449153
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87102132
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)
CID 173135092
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 89103997
CID 87449524
CID 87449524
CID 87448966
CID 87448966
CID 87447939
CID 87447939
CID 87447642
CID 87447642
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,5-diphenylpentan-3-ylidenezirconium(2+);dichloride
CID 87102129
CID 87449154
CID 87449154

Frequently Asked Questions

What is the IUPAC name of CID 87449086?
The IUPAC name of CID 87449086 (CID 87449086) is not available.
What is the SMILES notation for CID 87449086?
The canonical SMILES for CID 87449086 is CC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of CID 87449086?
The InChIKey is OIMUOGUQDFJGBM-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.C15H14.C5H5.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-8,11-15H,9-10H2,1-6H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87449086?
CID 87449086 has a molecular weight of 775.03 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449086 is sourced from PubChem (CID 87449086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).