1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium

C27H27Cl2Zr- — CID 89464511

IUPAC1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium
SMILESCl[Zr]Cl.c1ccc2c(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)cccc2c1
InChIInChI=1S/C27H27.2ClH.Zr/c1-2-4-10-20(9-3-1)17-21-18-23-13-8-16-26(27(23)19-21)25-15-7-12-22-11-5-6-14-24(22)25;;;/h5-8,11-16,18-20H,1-4,9-10,17H2;2*1H;/q-1;;;+2/p-2
InChIKeyIWQWZUGWRBOUCE-UHFFFAOYSA-L
MW513.64 g/mol
LogP9.27
Rot. Bonds3

About 1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium

1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium (PubChem CID 89464511) has the molecular formula C27H27Cl2Zr- and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium.

Molecular Properties

Compound Name1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium
PubChem CID89464511
Molecular FormulaC27H27Cl2Zr-
Molecular Weight513.64 g/mol
Exact Mass511.05
IUPAC Name1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium
SMILESCl[Zr]Cl.c1ccc2c(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)cccc2c1
InChIInChI=1S/C27H27.2ClH.Zr/c1-2-4-10-20(9-3-1)17-21-18-23-13-8-16-26(27(23)19-21)25-15-7-12-22-11-5-6-14-24(22)25;;;/h5-8,11-16,18-20H,1-4,9-10,17H2;2*1H;/q-1;;;+2/p-2
InChIKeyIWQWZUGWRBOUCE-UHFFFAOYSA-L
XLogP9.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 59.27
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 173087882
CID 173087882
[4-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane;dichlorozirconium
CID 89453317
CID 87476987
CID 87476987
bis(1-[2-(cyclopentylmethyl)-1H-inden-1-id-4-yl]naphthalene);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
CID 160929105
CID 173016468
CID 173016468
CID 87147489
CID 87147489
dichlorozirconium;1-[(4-naphthalen-1-yl-1H-inden-1-id-2-yl)methyl]adamantane
CID 89464676
CID 173088651
CID 173088651
CID 173190065
CID 173190065
CID 87323249
CID 87323249
bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 160945298
bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
CID 18628506

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium?
The IUPAC name of 1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium (CID 89464511) is 1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium.
What is the SMILES notation for 1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium?
The canonical SMILES for 1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium is Cl[Zr]Cl.c1ccc2c(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)cccc2c1.
What is the InChIKey of 1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium?
The InChIKey is IWQWZUGWRBOUCE-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H27.2ClH.Zr/c1-2-4-10-20(9-3-1)17-21-18-23-13-8-16-26(27(23)19-21)25-15-7-12-22-11-5-6-14-24(22)25;;;/h5-8,11-16,18-20H,1-4,9-10,17H2;2*1H;/q-1;;;+2/p-2.
What are the key properties of 1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium?
1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium has a molecular weight of 513.64 g/mol, XLogP of 9.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium is sourced from PubChem (CID 89464511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).