4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium

C25H32Cl2OZr — CID 174797016

IUPAC4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium
SMILESCOc1c(C(C)(C)C)cc(-c2cccc3c2C=C(C)C3)cc1C(C)(C)C.Cl[Zr]Cl
InChIInChI=1S/C25H32O.2ClH.Zr/c1-16-12-17-10-9-11-19(20(17)13-16)18-14-21(24(2,3)4)23(26-8)22(15-18)25(5,6)7;;;/h9-11,13-15H,12H2,1-8H3;2*1H;/q;;;+2/p-2
InChIKeyFCQHHRWNVBUDNM-UHFFFAOYSA-L
MW510.66 g/mol
LogP8.29
Rot. Bonds2

About 4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium

4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium (PubChem CID 174797016) has the molecular formula C25H32Cl2OZr and a molecular weight of 510.66 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium
PubChem CID174797016
Molecular FormulaC25H32Cl2OZr
Molecular Weight510.66 g/mol
Exact Mass508.09
IUPAC Name4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium
SMILESCOc1c(C(C)(C)C)cc(-c2cccc3c2C=C(C)C3)cc1C(C)(C)C.Cl[Zr]Cl
InChIInChI=1S/C25H32O.2ClH.Zr/c1-16-12-17-10-9-11-19(20(17)13-16)18-14-21(24(2,3)4)23(26-8)22(15-18)25(5,6)7;;;/h9-11,13-15H,12H2,1-8H3;2*1H;/q;;;+2/p-2
InChIKeyFCQHHRWNVBUDNM-UHFFFAOYSA-L
XLogP8.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium?
The IUPAC name of 4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium (CID 174797016) is 4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium?
The canonical SMILES for 4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium is COc1c(C(C)(C)C)cc(-c2cccc3c2C=C(C)C3)cc1C(C)(C)C.Cl[Zr]Cl.
What is the InChIKey of 4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium?
The InChIKey is FCQHHRWNVBUDNM-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H32O.2ClH.Zr/c1-16-12-17-10-9-11-19(20(17)13-16)18-14-21(24(2,3)4)23(26-8)22(15-18)25(5,6)7;;;/h9-11,13-15H,12H2,1-8H3;2*1H;/q;;;+2/p-2.
What are the key properties of 4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium?
4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium has a molecular weight of 510.66 g/mol, XLogP of 8.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium is sourced from PubChem (CID 174797016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).