1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride

C17H11Cl2Zr — CID 158773876

IUPAC1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride
SMILES[Cl-].[Cl-].[Zr+3].c1ccc2c(c1)c1ccccc1c1[cH-]ccc21
InChIInChI=1S/C17H11.2ClH.Zr/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17;;;/h1-11H;2*1H;/q-1;;;+3/p-2
InChIKeyQIXDPDCGUNPBFC-UHFFFAOYSA-L
MW377.41 g/mol
LogP-1.13
Rot. Bonds

About 1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride

1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride (PubChem CID 158773876) has the molecular formula C17H11Cl2Zr and a molecular weight of 377.41 g/mol. Its IUPAC name is 1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride
PubChem CID158773876
Molecular FormulaC17H11Cl2Zr
Molecular Weight377.41 g/mol
Exact Mass374.93
IUPAC Name1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride
SMILES[Cl-].[Cl-].[Zr+3].c1ccc2c(c1)c1ccccc1c1[cH-]ccc21
InChIInChI=1S/C17H11.2ClH.Zr/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17;;;/h1-11H;2*1H;/q-1;;;+3/p-2
InChIKeyQIXDPDCGUNPBFC-UHFFFAOYSA-L
XLogP-1.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 5-1.13
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

3H-cyclopenta[a]naphthalen-3-ide;hafnium;dichloride
CID 87618758
nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene
CID 162412244
CID 173001615
CID 173001615
CID 161101077
CID 161101077
palladium;phosphane;tetrakis(triphenylene)
CID 175547767
bis(4,7-dimethyl-1H-inden-1-ide);methylidenehafnium(2+);dichloride
CID 159766083
tetrakis(4,7-dimethoxy-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 23296868
CID 87864607
CID 87864607
nonadecacyclo[38.18.2.02,55.05,54.06,11.012,53.015,52.016,49.019,48.020,25.026,47.029,46.030,43.033,42.034,39.041,58.044,57.045,50.051,56]hexaconta-1,3,5(54),6,8,10,12(53),13,15,17,19(48),20,22,24,26(47),27,29,31,33(42),34,36,38,40,43,45,49,51,55,57,59-triacontaene
CID 58800430
ethane;pentakis(hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene)
CID 162231469
4,7-dimethyl-1H-inden-1-ide;scandium
CID 151166437
CID 159367607
CID 159367607

Frequently Asked Questions

What is the IUPAC name of 1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride?
The IUPAC name of 1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride (CID 158773876) is 1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride is [Cl-].[Cl-].[Zr+3].c1ccc2c(c1)c1ccccc1c1[cH-]ccc21.
What is the InChIKey of 1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride?
The InChIKey is QIXDPDCGUNPBFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H11.2ClH.Zr/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17;;;/h1-11H;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride?
1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride has a molecular weight of 377.41 g/mol, XLogP of -1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-cyclopenta[l]phenanthren-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 158773876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).