bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+)

C40H30Zr — CID 172693912

IUPACbis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+)
SMILESC1=C(c2ccccc2)C(c2ccc[cH-]2)c2ccccc21.C1=C(c2ccccc2)C(c2ccc[cH-]2)c2ccccc21.[Zr+2]
InChIInChI=1S/2C20H15.Zr/c2*1-2-8-15(9-3-1)19-14-17-12-6-7-13-18(17)20(19)16-10-4-5-11-16;/h2*1-14,20H;/q2*-1;+2
InChIKeyCBEHGUYYSBPOGL-UHFFFAOYSA-N
MW601.90 g/mol
LogP10.18
Rot. Bonds4

About bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+)

bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+) (PubChem CID 172693912) has the molecular formula C40H30Zr and a molecular weight of 601.90 g/mol. Its IUPAC name is bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+).

Molecular Properties

Compound Namebis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+)
PubChem CID172693912
Molecular FormulaC40H30Zr
Molecular Weight601.90 g/mol
Exact Mass600.14
IUPAC Namebis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+)
SMILESC1=C(c2ccccc2)C(c2ccc[cH-]2)c2ccccc21.C1=C(c2ccccc2)C(c2ccc[cH-]2)c2ccccc21.[Zr+2]
InChIInChI=1S/2C20H15.Zr/c2*1-2-8-15(9-3-1)19-14-17-12-6-7-13-18(17)20(19)16-10-4-5-11-16;/h2*1-14,20H;/q2*-1;+2
InChIKeyCBEHGUYYSBPOGL-UHFFFAOYSA-N
XLogP10.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.90
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+)
CID 161036127
bis([2-(2-phenyl-1H-inden-1-yl)phenyl]methanol);titanium;dichloride
CID 23015547
(1S)-1-(2-methoxypropan-2-yl)-2-phenyl-1H-indene
CID 135008683
(1S)-2-phenyl-1-prop-1-en-2-yl-1H-indene
CID 134964363
phenyl-[[2-(2-phenyl-1H-inden-1-yl)phenyl]methyl]azanide;titanium(3+);dichloride
CID 87500897
2-methyl-N-[2-[2-(2-phenyl-1H-inden-1-yl)phenyl]propan-2-yl]propan-2-amine
CID 23014756
3-methyl-2-phenyl-4-(2-phenyl-1H-inden-1-yl)-1H-inden-1-ide;zirconium
CID 173299838
trimethyl-(2-phenyl-1H-inden-1-yl)silane
CID 91802110
[2-(2-phenyl-1H-inden-1-yl)naphthalen-1-yl]methanol
CID 23016258
diphenyl-[1-(2-phenyl-1H-inden-1-yl)naphthalen-2-yl]phosphane
CID 139996216
1-[2-(2-phenyl-1H-inden-1-yl)naphthalen-1-yl]ethanone
CID 139946466
9-naphthalen-2-yl-10-[4-(2-phenyl-1H-inden-1-yl)phenyl]anthracene
CID 123993670

Frequently Asked Questions

What is the IUPAC name of bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+)?
The IUPAC name of bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+) (CID 172693912) is bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+).
What is the SMILES notation for bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+)?
The canonical SMILES for bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+) is C1=C(c2ccccc2)C(c2ccc[cH-]2)c2ccccc21.C1=C(c2ccccc2)C(c2ccc[cH-]2)c2ccccc21.[Zr+2].
What is the InChIKey of bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+)?
The InChIKey is CBEHGUYYSBPOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15.Zr/c2*1-2-8-15(9-3-1)19-14-17-12-6-7-13-18(17)20(19)16-10-4-5-11-16;/h2*1-14,20H;/q2*-1;+2.
What are the key properties of bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+)?
bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+) has a molecular weight of 601.90 g/mol, XLogP of 10.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclopenta-1,3-dien-1-yl-2-phenyl-1H-indene);zirconium(2+) is sourced from PubChem (CID 172693912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).