2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium

C27H21OZr- — CID 151196399

IUPAC2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium
SMILESCc1ccc(-c2cc3c(-c4ccc(-c5ccccc5)cc4)c(C)ccc3[cH-]2)o1.[Zr]
InChIInChI=1S/C27H21O.Zr/c1-18-8-10-23-16-24(26-15-9-19(2)28-26)17-25(23)27(18)22-13-11-21(12-14-22)20-6-4-3-5-7-20;/h3-17H,1-2H3;/q-1;
InChIKeySORVZEONEUAIHZ-UHFFFAOYSA-N
MW452.69 g/mol
LogP7.77
Rot. Bonds3

About 2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium

2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium (PubChem CID 151196399) has the molecular formula C27H21OZr- and a molecular weight of 452.69 g/mol. Its IUPAC name is 2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium.

Molecular Properties

Compound Name2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium
PubChem CID151196399
Molecular FormulaC27H21OZr-
Molecular Weight452.69 g/mol
Exact Mass451.06
IUPAC Name2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium
SMILESCc1ccc(-c2cc3c(-c4ccc(-c5ccccc5)cc4)c(C)ccc3[cH-]2)o1.[Zr]
InChIInChI=1S/C27H21O.Zr/c1-18-8-10-23-16-24(26-15-9-19(2)28-26)17-25(23)27(18)22-13-11-21(12-14-22)20-6-4-3-5-7-20;/h3-17H,1-2H3;/q-1;
InChIKeySORVZEONEUAIHZ-UHFFFAOYSA-N
XLogP7.77
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 57.77
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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Related Compounds

CID 87358362
CID 87358362
dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan
CID 175193982
2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;zirconium
CID 160925897
2-tert-butyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;dichlorozirconium
CID 175190469
CID 140688766
CID 140688766
bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
CID 175871744
2-[4-(4-tert-butylphenyl)-5-methyl-1H-inden-1-id-2-yl]-5-methylfuran;4-(3,5-dimethylphenyl)-2-ethyl-5-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+)
CID 87357575
dichloro(dimethylsilylidene)zirconium;bis(2-(5-ethyl-6-methyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran)
CID 154439982
2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium
CID 160846154
dichloro(dimethylsilylidene)zirconium;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-ethylfuran;2-(5,6-dimethyl-4-phenyl-1H-inden-1-id-2-yl)-5-methylfuran
CID 154439977
CID 87846971
CID 87846971
CID 87703114
CID 87703114

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium?
The IUPAC name of 2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium (CID 151196399) is 2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium.
What is the SMILES notation for 2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium?
The canonical SMILES for 2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium is Cc1ccc(-c2cc3c(-c4ccc(-c5ccccc5)cc4)c(C)ccc3[cH-]2)o1.[Zr].
What is the InChIKey of 2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium?
The InChIKey is SORVZEONEUAIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21O.Zr/c1-18-8-10-23-16-24(26-15-9-19(2)28-26)17-25(23)27(18)22-13-11-21(12-14-22)20-6-4-3-5-7-20;/h3-17H,1-2H3;/q-1;.
What are the key properties of 2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium?
2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium has a molecular weight of 452.69 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-methyl-4-(4-phenylphenyl)-1H-inden-1-id-2-yl]furan;zirconium is sourced from PubChem (CID 151196399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).