CID 87161507

C43H38Cl2Zr — CID 87161507

IUPAC—
SMILESCl.Cl.[C-]1=CC=CC1.[Zr+2]=C(CCc1ccccc1)CCc1ccccc1.c1ccc2c(c1)[cH-]c1c3ccccc3c3ccccc3c21
InChIInChI=1S/C21H13.C17H18.C5H5.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-2-4-5-3-1;;;/h1-13H;1-2,4-7,10-13H,8-9,14-15H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeyUIICBPBHFYIIHC-UHFFFAOYSA-N
MW716.91 g/mol
LogP12.14
Rot. Bonds6

About CID 87161507

CID 87161507 (PubChem CID 87161507) has the molecular formula C43H38Cl2Zr and a molecular weight of 716.91 g/mol.

Molecular Properties

Compound NameCID 87161507
PubChem CID87161507
Molecular FormulaC43H38Cl2Zr
Molecular Weight716.91 g/mol
Exact Mass714.14
IUPAC Name—
SMILESCl.Cl.[C-]1=CC=CC1.[Zr+2]=C(CCc1ccccc1)CCc1ccccc1.c1ccc2c(c1)[cH-]c1c3ccccc3c3ccccc3c21
InChIInChI=1S/C21H13.C17H18.C5H5.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-2-4-5-3-1;;;/h1-13H;1-2,4-7,10-13H,8-9,14-15H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeyUIICBPBHFYIIHC-UHFFFAOYSA-N
XLogP12.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 87101548
CID 87101548
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,5-diphenylpentan-3-ylidenezirconium(2+);dichloride
CID 87102129
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
CID 23363370
cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride
CID 87776177
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;9H-fluoren-9-ide;methylidenezirconium(2+);dichloride
CID 87327978
cyclopenta-1,3-diene;9H-fluoren-9-ide;titanium(4+);dichloride
CID 87101437
CID 23124171
CID 23124171
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;9H-fluoren-9-ide;propane;zirconium(2+);dichloride
CID 86749727
cyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenehafnium(2+);dichloride
CID 87337244
bis(cyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));bis(9H-fluoren-9-ide);dichloride
CID 18407437

Frequently Asked Questions

What is the IUPAC name of CID 87161507?
The IUPAC name of CID 87161507 (CID 87161507) is not available.
What is the SMILES notation for CID 87161507?
The canonical SMILES for CID 87161507 is Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(CCc1ccccc1)CCc1ccccc1.c1ccc2c(c1)[cH-]c1c3ccccc3c3ccccc3c21.
What is the InChIKey of CID 87161507?
The InChIKey is UIICBPBHFYIIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13.C17H18.C5H5.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-2-4-5-3-1;;;/h1-13H;1-2,4-7,10-13H,8-9,14-15H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2.
What are the key properties of CID 87161507?
CID 87161507 has a molecular weight of 716.91 g/mol, XLogP of 12.14, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87161507 is sourced from PubChem (CID 87161507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).