2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium

C25H23OZr- — CID 160846154

IUPAC2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium
SMILESCc1cc(C)cc(-c2c3c(cc4[cH-]c(-c5ccc(C)o5)cc24)CCC3)c1.[Zr]
InChIInChI=1S/C25H23O.Zr/c1-15-9-16(2)11-21(10-15)25-22-6-4-5-18(22)12-19-13-20(14-23(19)25)24-8-7-17(3)26-24;/h7-14H,4-6H2,1-3H3;/q-1;
InChIKeyCZFXYPRFWFGGKD-UHFFFAOYSA-N
MW430.68 g/mol
LogP6.90
Rot. Bonds2

About 2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium

2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium (PubChem CID 160846154) has the molecular formula C25H23OZr- and a molecular weight of 430.68 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium.

Molecular Properties

Compound Name2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium
PubChem CID160846154
Molecular FormulaC25H23OZr-
Molecular Weight430.68 g/mol
Exact Mass429.08
IUPAC Name2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium
SMILESCc1cc(C)cc(-c2c3c(cc4[cH-]c(-c5ccc(C)o5)cc24)CCC3)c1.[Zr]
InChIInChI=1S/C25H23O.Zr/c1-15-9-16(2)11-21(10-15)25-22-6-4-5-18(22)12-19-13-20(14-23(19)25)24-8-7-17(3)26-24;/h7-14H,4-6H2,1-3H3;/q-1;
InChIKeyCZFXYPRFWFGGKD-UHFFFAOYSA-N
XLogP6.90
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium?
The IUPAC name of 2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium (CID 160846154) is 2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium.
What is the SMILES notation for 2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium?
The canonical SMILES for 2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium is Cc1cc(C)cc(-c2c3c(cc4[cH-]c(-c5ccc(C)o5)cc24)CCC3)c1.[Zr].
What is the InChIKey of 2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium?
The InChIKey is CZFXYPRFWFGGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23O.Zr/c1-15-9-16(2)11-21(10-15)25-22-6-4-5-18(22)12-19-13-20(14-23(19)25)24-8-7-17(3)26-24;/h7-14H,4-6H2,1-3H3;/q-1;.
What are the key properties of 2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium?
2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium has a molecular weight of 430.68 g/mol, XLogP of 6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium is sourced from PubChem (CID 160846154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).