1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride

C16H13Cl2Zr — CID 172728254

IUPAC1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride
SMILESCc1cc(-c2cccc3ccccc23)c[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C16H13.2ClH.Zr/c1-12-9-10-14(11-12)16-8-4-6-13-5-2-3-7-15(13)16;;;/h2-11H,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyJTMNPDPIAYXLEF-UHFFFAOYSA-L
MW367.41 g/mol
LogP-1.46
Rot. Bonds1

About 1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride

1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride (PubChem CID 172728254) has the molecular formula C16H13Cl2Zr and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride.

Molecular Properties

Compound Name1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride
PubChem CID172728254
Molecular FormulaC16H13Cl2Zr
Molecular Weight367.41 g/mol
Exact Mass364.94
IUPAC Name1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride
SMILESCc1cc(-c2cccc3ccccc23)c[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C16H13.2ClH.Zr/c1-12-9-10-14(11-12)16-8-4-6-13-5-2-3-7-15(13)16;;;/h2-11H,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyJTMNPDPIAYXLEF-UHFFFAOYSA-L
XLogP-1.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 5-1.46
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

dichloro(dimethylsilylidene)zirconium;bis(1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene)
CID 154419868
1-(3-methyl-5-naphthalen-1-ylphenyl)naphthalene
CID 59171646
1-(2-methyl-4-naphthalen-1-ylphenyl)naphthalene
CID 145377660
1-naphthalen-1-ylnaphthalene;ruthenium(2+);dichloride
CID 11327769
1-(3-naphthalen-1-ylphenyl)-4-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123841203
1,4-bis[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123399401
9,10-dimethyl-3-naphthalen-1-ylphenanthrene
CID 158591349
1-[4-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene
CID 10983707
CID 173161432
CID 173161432
1-[4-(2,3-dimethylphenyl)phenyl]naphthalene
CID 171799142
2,3,5-trimethyl-6-(4-naphthalen-1-ylphenyl)pyrazine
CID 58461112
2-methyl-4-naphthalen-1-ylaniline
CID 54912725

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride?
The IUPAC name of 1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride (CID 172728254) is 1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride.
What is the SMILES notation for 1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride?
The canonical SMILES for 1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride is Cc1cc(-c2cccc3ccccc23)c[cH-]1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride?
The InChIKey is JTMNPDPIAYXLEF-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H13.2ClH.Zr/c1-12-9-10-14(11-12)16-8-4-6-13-5-2-3-7-15(13)16;;;/h2-11H,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride?
1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride has a molecular weight of 367.41 g/mol, XLogP of -1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclopenta-1,4-dien-1-yl)naphthalene;zirconium(3+);dichloride is sourced from PubChem (CID 172728254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).