4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium

C28H35Cl2Zr- — CID 89464754

IUPAC4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium
SMILESCC1(Cc2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)CCCCCC1.Cl[Zr]Cl
InChIInChI=1S/C28H35.2ClH.Zr/c1-27(2,3)24-14-12-22(13-15-24)25-11-9-10-23-18-21(19-26(23)25)20-28(4)16-7-5-6-8-17-28;;;/h9-15,18-19H,5-8,16-17,20H2,1-4H3;2*1H;/q-1;;;+2/p-2
InChIKeyKBLSMCVUNMLNGQ-UHFFFAOYSA-L
MW533.72 g/mol
LogP9.80
Rot. Bonds3

About 4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium

4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium (PubChem CID 89464754) has the molecular formula C28H35Cl2Zr- and a molecular weight of 533.72 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium
PubChem CID89464754
Molecular FormulaC28H35Cl2Zr-
Molecular Weight533.72 g/mol
Exact Mass531.12
IUPAC Name4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium
SMILESCC1(Cc2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)CCCCCC1.Cl[Zr]Cl
InChIInChI=1S/C28H35.2ClH.Zr/c1-27(2,3)24-14-12-22(13-15-24)25-11-9-10-23-18-21(19-26(23)25)20-28(4)16-7-5-6-8-17-28;;;/h9-15,18-19H,5-8,16-17,20H2,1-4H3;2*1H;/q-1;;;+2/p-2
InChIKeyKBLSMCVUNMLNGQ-UHFFFAOYSA-L
XLogP9.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 59.80
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

4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
CID 173068473
CID 173068473
CID 173068527
CID 173068527
CID 87381647
CID 87381647
CID 87381728
CID 87381728
4-(2-tert-butylphenyl)-2-[(1-methylcyclopentyl)methyl]-1H-inden-1-ide;zirconium(3+);dichloride
CID 87531377
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclohexyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158127662
CID 87381421
CID 87381421
CID 87381909
CID 87381909
dimethylsilylidenezirconium(2+);bis(trimethyl-[4-[2-[(1-methylcyclopentyl)methyl]-1H-inden-1-id-4-yl]phenyl]silane);dichloride
CID 158132037
CID 87381950
CID 87381950
CID 87381549
CID 87381549

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium?
The IUPAC name of 4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium (CID 89464754) is 4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium is CC1(Cc2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)CCCCCC1.Cl[Zr]Cl.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium?
The InChIKey is KBLSMCVUNMLNGQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H35.2ClH.Zr/c1-27(2,3)24-14-12-22(13-15-24)25-11-9-10-23-18-21(19-26(23)25)20-28(4)16-7-5-6-8-17-28;;;/h9-15,18-19H,5-8,16-17,20H2,1-4H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of 4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium?
4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium has a molecular weight of 533.72 g/mol, XLogP of 9.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-[(1-methylcycloheptyl)methyl]-1H-inden-1-ide;dichlorozirconium is sourced from PubChem (CID 89464754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).