CID 87449154

C43H40Cl2Zr-2 — CID 87449154

IUPAC—
SMILESCC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H21.C15H14.C5H5.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h5-7,10-13H,9H2,1-4H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyVZFHCWNMVLJOPE-UHFFFAOYSA-L
MW718.92 g/mol
LogP4.17
Rot. Bonds4

About CID 87449154

CID 87449154 (PubChem CID 87449154) has the molecular formula C43H40Cl2Zr-2 and a molecular weight of 718.92 g/mol.

Molecular Properties

Compound NameCID 87449154
PubChem CID87449154
Molecular FormulaC43H40Cl2Zr-2
Molecular Weight718.92 g/mol
Exact Mass716.16
IUPAC Name—
SMILESCC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H21.C15H14.C5H5.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h5-7,10-13H,9H2,1-4H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyVZFHCWNMVLJOPE-UHFFFAOYSA-L
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.92
LogP ≤ 54.17
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 87449325
CID 87449325
CID 87449153
CID 87449153
CID 87449513
CID 87449513
CID 87449086
CID 87449086
CID 172841452
CID 172841452
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;2,7-dimethyl-3,6-bis(1-phenylbutyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87101974
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 89103997
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87102668
bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride
CID 87106780
CID 87449524
CID 87449524
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87249115

Frequently Asked Questions

What is the IUPAC name of CID 87449154?
The IUPAC name of CID 87449154 (CID 87449154) is not available.
What is the SMILES notation for CID 87449154?
The canonical SMILES for CID 87449154 is CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of CID 87449154?
The InChIKey is VZFHCWNMVLJOPE-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21.C15H14.C5H5.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h5-7,10-13H,9H2,1-4H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87449154?
CID 87449154 has a molecular weight of 718.92 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449154 is sourced from PubChem (CID 87449154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).