2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium

C26H28Cl2OZr — CID 174822797

IUPAC2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium
SMILESCc1ccc(C2=Cc3c(cc(C)c(C)c3-c3ccc(C(C)(C)C)cc3)C2)o1.Cl[Zr]Cl
InChIInChI=1S/C26H28O.2ClH.Zr/c1-16-13-20-14-21(24-12-7-17(2)27-24)15-23(20)25(18(16)3)19-8-10-22(11-9-19)26(4,5)6;;;/h7-13,15H,14H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyLQIICFXBCFKBFT-UHFFFAOYSA-L
MW518.64 g/mol
LogP8.64
Rot. Bonds2

About 2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium

2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium (PubChem CID 174822797) has the molecular formula C26H28Cl2OZr and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium
PubChem CID174822797
Molecular FormulaC26H28Cl2OZr
Molecular Weight518.64 g/mol
Exact Mass516.06
IUPAC Name2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium
SMILESCc1ccc(C2=Cc3c(cc(C)c(C)c3-c3ccc(C(C)(C)C)cc3)C2)o1.Cl[Zr]Cl
InChIInChI=1S/C26H28O.2ClH.Zr/c1-16-13-20-14-21(24-12-7-17(2)27-24)15-23(20)25(18(16)3)19-8-10-22(11-9-19)26(4,5)6;;;/h7-13,15H,14H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyLQIICFXBCFKBFT-UHFFFAOYSA-L
XLogP8.64
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium?
The IUPAC name of 2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium (CID 174822797) is 2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium is Cc1ccc(C2=Cc3c(cc(C)c(C)c3-c3ccc(C(C)(C)C)cc3)C2)o1.Cl[Zr]Cl.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium?
The InChIKey is LQIICFXBCFKBFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H28O.2ClH.Zr/c1-16-13-20-14-21(24-12-7-17(2)27-24)15-23(20)25(18(16)3)19-8-10-22(11-9-19)26(4,5)6;;;/h7-13,15H,14H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of 2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium?
2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium has a molecular weight of 518.64 g/mol, XLogP of 8.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-2-yl]-5-methylfuran;dichlorozirconium is sourced from PubChem (CID 174822797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).