carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride

C19H35BCl4Zr-2 — CID 162295060

IUPACcarbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride
SMILESCC1CC2C=CC=CC2C1C.C[BH-](Cl)C1CCCC1.Cl[Zr+2]Cl.[CH3-].[CH3-].[Cl-]
InChIInChI=1S/C11H16.C6H13BCl.2CH3.3ClH.Zr/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-7(8)6-4-2-3-5-6;;;;;;/h3-6,8-11H,7H2,1-2H3;6-7H,2-5H2,1H3;2*1H3;3*1H;/q;3*-1;;;;+4/p-3
InChIKeyLLQSKBFYOGCBFW-UHFFFAOYSA-K
MW507.34 g/mol
LogP4.82
Rot. Bonds1

About carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride

carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride (PubChem CID 162295060) has the molecular formula C19H35BCl4Zr-2 and a molecular weight of 507.34 g/mol. Its IUPAC name is carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride.

Molecular Properties

Compound Namecarbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride
PubChem CID162295060
Molecular FormulaC19H35BCl4Zr-2
Molecular Weight507.34 g/mol
Exact Mass504.06
IUPAC Namecarbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride
SMILESCC1CC2C=CC=CC2C1C.C[BH-](Cl)C1CCCC1.Cl[Zr+2]Cl.[CH3-].[CH3-].[Cl-]
InChIInChI=1S/C11H16.C6H13BCl.2CH3.3ClH.Zr/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-7(8)6-4-2-3-5-6;;;;;;/h3-6,8-11H,7H2,1-2H3;6-7H,2-5H2,1H3;2*1H3;3*1H;/q;3*-1;;;;+4/p-3
InChIKeyLLQSKBFYOGCBFW-UHFFFAOYSA-K
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.34
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride?
The IUPAC name of carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride (CID 162295060) is carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride.
What is the SMILES notation for carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride?
The canonical SMILES for carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride is CC1CC2C=CC=CC2C1C.C[BH-](Cl)C1CCCC1.Cl[Zr+2]Cl.[CH3-].[CH3-].[Cl-].
What is the InChIKey of carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride?
The InChIKey is LLQSKBFYOGCBFW-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H16.C6H13BCl.2CH3.3ClH.Zr/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-7(8)6-4-2-3-5-6;;;;;;/h3-6,8-11H,7H2,1-2H3;6-7H,2-5H2,1H3;2*1H3;3*1H;/q;3*-1;;;;+4/p-3.
What are the key properties of carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride?
carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride has a molecular weight of 507.34 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;chloro-cyclopentyl-methylboranuide;dichlorozirconium(2+);1,2-dimethyl-2,3,3a,7a-tetrahydro-1H-indene;chloride is sourced from PubChem (CID 162295060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).