CID 134991817

C21H18Cl2Zr — CID 134991817

IUPAC—
SMILESCC(C)([C]1[CH][CH][C]2C=CC=C[C]21)[C]1[CH][CH][C]2C=CC=C[C]21.Cl[Zr]Cl
InChIInChI=1S/C21H18.2ClH.Zr/c1-21(2,19-13-11-15-7-3-5-9-17(15)19)20-14-12-16-8-4-6-10-18(16)20;;;/h3-14H,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyMAATUOURWPBUMY-UHFFFAOYSA-L
MW432.51 g/mol
LogP5.93
Rot. Bonds2

About CID 134991817

CID 134991817 (PubChem CID 134991817) has the molecular formula C21H18Cl2Zr and a molecular weight of 432.51 g/mol.

Molecular Properties

Compound NameCID 134991817
PubChem CID134991817
Molecular FormulaC21H18Cl2Zr
Molecular Weight432.51 g/mol
Exact Mass429.98
IUPAC Name—
SMILESCC(C)([C]1[CH][CH][C]2C=CC=C[C]21)[C]1[CH][CH][C]2C=CC=C[C]21.Cl[Zr]Cl
InChIInChI=1S/C21H18.2ClH.Zr/c1-21(2,19-13-11-15-7-3-5-9-17(15)19)20-14-12-16-8-4-6-10-18(16)20;;;/h3-14H,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyMAATUOURWPBUMY-UHFFFAOYSA-L
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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(3aR)-1-[2-[(3aR)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-2,3,3a,7a-tetrahydro-1H-indene
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Isopropylidene(3-methylcyclopentadienyl)(9-fluorenyl)zirconium dichloride
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CID 102602582
Bis(heptamethylindenyl)cobalt(II)
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Frequently Asked Questions

What is the IUPAC name of CID 134991817?
The IUPAC name of CID 134991817 (CID 134991817) is not available.
What is the SMILES notation for CID 134991817?
The canonical SMILES for CID 134991817 is CC(C)([C]1[CH][CH][C]2C=CC=C[C]21)[C]1[CH][CH][C]2C=CC=C[C]21.Cl[Zr]Cl.
What is the InChIKey of CID 134991817?
The InChIKey is MAATUOURWPBUMY-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H18.2ClH.Zr/c1-21(2,19-13-11-15-7-3-5-9-17(15)19)20-14-12-16-8-4-6-10-18(16)20;;;/h3-14H,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of CID 134991817?
CID 134991817 has a molecular weight of 432.51 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134991817 is sourced from PubChem (CID 134991817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).