carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene

C28H28Cl2Zr — CID 158925857

IUPACcarbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene
SMILESC1=C(c2ccccc2)CC(c2ccccc2)=C1.C1=Cc2ccccc2C1.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C17H14.C9H8.2CH3.2ClH.Zr/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-2-5-9-7-3-6-8(9)4-1;;;;;/h1-12H,13H2;1-6H,7H2;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyJIKUSQYQSRZFDA-UHFFFAOYSA-L
MW526.66 g/mol
LogP9.09
Rot. Bonds2

About carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene

carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene (PubChem CID 158925857) has the molecular formula C28H28Cl2Zr and a molecular weight of 526.66 g/mol. Its IUPAC name is carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene.

Molecular Properties

Compound Namecarbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene
PubChem CID158925857
Molecular FormulaC28H28Cl2Zr
Molecular Weight526.66 g/mol
Exact Mass524.06
IUPAC Namecarbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene
SMILESC1=C(c2ccccc2)CC(c2ccccc2)=C1.C1=Cc2ccccc2C1.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C17H14.C9H8.2CH3.2ClH.Zr/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-2-5-9-7-3-6-8(9)4-1;;;;;/h1-12H,13H2;1-6H,7H2;2*1H3;2*1H;/q;;2*-1;;;+4/p-2
InChIKeyJIKUSQYQSRZFDA-UHFFFAOYSA-L
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene?
The IUPAC name of carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene (CID 158925857) is carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene.
What is the SMILES notation for carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene?
The canonical SMILES for carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene is C1=C(c2ccccc2)CC(c2ccccc2)=C1.C1=Cc2ccccc2C1.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene?
The InChIKey is JIKUSQYQSRZFDA-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H14.C9H8.2CH3.2ClH.Zr/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-2-5-9-7-3-6-8(9)4-1;;;;;/h1-12H,13H2;1-6H,7H2;2*1H3;2*1H;/q;;2*-1;;;+4/p-2.
What are the key properties of carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene?
carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene has a molecular weight of 526.66 g/mol, XLogP of 9.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorozirconium(2+);1H-indene;(4-phenylcyclopenta-1,3-dien-1-yl)benzene is sourced from PubChem (CID 158925857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).