hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride

C30H30Cl3Nb3-3 — CID 21269223

IUPAChexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Cl-].[Nb+2].[Nb+2].[Nb+2]
InChIInChI=1S/6C5H5.3ClH.3Nb/c6*1-2-4-5-3-1;;;;;;/h6*1-3H,4H2;3*1H;;;/q6*-1;;;;3*+2/p-3
InChIKeyMKGLOTDQCHPHPV-UHFFFAOYSA-K
MW775.65 g/mol
LogP-1.16
Rot. Bonds

About hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride

hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride (PubChem CID 21269223) has the molecular formula C30H30Cl3Nb3-3 and a molecular weight of 775.65 g/mol. Its IUPAC name is hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride.

Molecular Properties

Compound Namehexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride
PubChem CID21269223
Molecular FormulaC30H30Cl3Nb3-3
Molecular Weight775.65 g/mol
Exact Mass773.86
IUPAC Namehexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Cl-].[Nb+2].[Nb+2].[Nb+2]
InChIInChI=1S/6C5H5.3ClH.3Nb/c6*1-2-4-5-3-1;;;;;;/h6*1-3H,4H2;3*1H;;;/q6*-1;;;;3*+2/p-3
InChIKeyMKGLOTDQCHPHPV-UHFFFAOYSA-K
XLogP-1.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.65
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(cyclopenta-1,3-diene);rhodium(2+);chloride
CID 18934400
cyclopenta-1,3-diene;zirconium(4+);tetrachloride
CID 173166771
bis(cyclopenta-1,3-diene);niobium(2+);dihydrochloride
CID 87245014
tris(cyclopenta-1,3-diene);tris(zirconium(2+));trichloride
CID 22239884
carbanide;cyclopenta-1,3-diene;titanium(4+);chloride
CID 87905674
cesium cyclopenta-1,3-diene
CID 18362255
cyclopenta-1,3-diene;iridium(3+)
CID 19920890
bis(cyclopenta-1,3-diene);vanadium(2+)
CID 73455747
cyclopenta-1,3-diene;zirconium(4+)
CID 22421333
tris(cyclopenta-1,3-diene);gold(3+)
CID 174872260
strontium bis(cyclopenta-1,3-diene)
CID 14513562
bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
CID 18407438

Frequently Asked Questions

What is the IUPAC name of hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride?
The IUPAC name of hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride (CID 21269223) is hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride.
What is the SMILES notation for hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride?
The canonical SMILES for hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride is [C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Cl-].[Nb+2].[Nb+2].[Nb+2].
What is the InChIKey of hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride?
The InChIKey is MKGLOTDQCHPHPV-UHFFFAOYSA-K. The full InChI is InChI=1S/6C5H5.3ClH.3Nb/c6*1-2-4-5-3-1;;;;;;/h6*1-3H,4H2;3*1H;;;/q6*-1;;;;3*+2/p-3.
What are the key properties of hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride?
hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride has a molecular weight of 775.65 g/mol, XLogP of -1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride is sourced from PubChem (CID 21269223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).