6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium

C21H26Cl2OZr — CID 175061858

IUPAC6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium
SMILESCOc1c(C(C)(C)C)cc2c(c1-c1ccccc1)CC(C)C2.Cl[Zr]Cl
InChIInChI=1S/C21H26O.2ClH.Zr/c1-14-11-16-13-18(21(2,3)4)20(22-5)19(17(16)12-14)15-9-7-6-8-10-15;;;/h6-10,13-14H,11-12H2,1-5H3;2*1H;/q;;;+2/p-2
InChIKeyRMUSPBPVVUUWNH-UHFFFAOYSA-L
MW456.57 g/mol
LogP6.77
Rot. Bonds2

About 6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium

6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium (PubChem CID 175061858) has the molecular formula C21H26Cl2OZr and a molecular weight of 456.57 g/mol. Its IUPAC name is 6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium.

Molecular Properties

Compound Name6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium
PubChem CID175061858
Molecular FormulaC21H26Cl2OZr
Molecular Weight456.57 g/mol
Exact Mass454.04
IUPAC Name6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium
SMILESCOc1c(C(C)(C)C)cc2c(c1-c1ccccc1)CC(C)C2.Cl[Zr]Cl
InChIInChI=1S/C21H26O.2ClH.Zr/c1-14-11-16-13-18(21(2,3)4)20(22-5)19(17(16)12-14)15-9-7-6-8-10-15;;;/h6-10,13-14H,11-12H2,1-5H3;2*1H;/q;;;+2/p-2
InChIKeyRMUSPBPVVUUWNH-UHFFFAOYSA-L
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium?
The IUPAC name of 6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium (CID 175061858) is 6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium.
What is the SMILES notation for 6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium?
The canonical SMILES for 6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium is COc1c(C(C)(C)C)cc2c(c1-c1ccccc1)CC(C)C2.Cl[Zr]Cl.
What is the InChIKey of 6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium?
The InChIKey is RMUSPBPVVUUWNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26O.2ClH.Zr/c1-14-11-16-13-18(21(2,3)4)20(22-5)19(17(16)12-14)15-9-7-6-8-10-15;;;/h6-10,13-14H,11-12H2,1-5H3;2*1H;/q;;;+2/p-2.
What are the key properties of 6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium?
6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium has a molecular weight of 456.57 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-methoxy-2-methyl-4-phenyl-2,3-dihydro-1H-indene;dichlorozirconium is sourced from PubChem (CID 175061858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).