bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+)

C32H43N6Nd — CID 139109035

IUPACbis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+)
SMILESCC(C)(C)/N=C/c1ccc[n-]1.CC(C)(C)/N=C/c1ccc[n-]1.Cc1ccc(C)n1CC[N-]c1ccccc1.[Nd+3]
InChIInChI=1S/C14H17N2.2C9H13N2.Nd/c1-12-8-9-13(2)16(12)11-10-15-14-6-4-3-5-7-14;2*1-9(2,3)11-7-8-5-4-6-10-8;/h3-9H,10-11H2,1-2H3;2*4-7H,1-3H3;/q3*-1;+3/b;2*11-7+;
InChIKeyQRRNONKZARXHON-IAABRMCYSA-N
MW655.98 g/mol
LogP7.53
Rot. Bonds6

About bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+)

bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+) (PubChem CID 139109035) has the molecular formula C32H43N6Nd and a molecular weight of 655.98 g/mol. Its IUPAC name is bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+).

Molecular Properties

Compound Namebis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+)
PubChem CID139109035
Molecular FormulaC32H43N6Nd
Molecular Weight655.98 g/mol
Exact Mass653.26
IUPAC Namebis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+)
SMILESCC(C)(C)/N=C/c1ccc[n-]1.CC(C)(C)/N=C/c1ccc[n-]1.Cc1ccc(C)n1CC[N-]c1ccccc1.[Nd+3]
InChIInChI=1S/C14H17N2.2C9H13N2.Nd/c1-12-8-9-13(2)16(12)11-10-15-14-6-4-3-5-7-14;2*1-9(2,3)11-7-8-5-4-6-10-8;/h3-9H,10-11H2,1-2H3;2*4-7H,1-3H3;/q3*-1;+3/b;2*11-7+;
InChIKeyQRRNONKZARXHON-IAABRMCYSA-N
XLogP7.53
TPSA71.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.98
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+) with MolForge

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

Launch Full Analysis

Related Compounds

benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+)
CID 139063490
Tris(2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide);neodymium(3+)
CID 139109032
bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;lanthanum(3+)
CID 139109034
N,N'-dimethyl-N,N'-bis(pyrrol-1-id-2-ylmethyl)ethane-1,2-diamine;phenylazanide;zirconium(4+)
CID 139151045
Bis{2-[(phenylimino)ethyl]-1H-pyrrol-1-ido-\ kappa^2^N,N'}nickel(II)
CID 168307969
2,5-Bis(5-methylpyrrol-1-id-2-yl)pyrrol-1-ide;2,5-dimethylpyrrol-1-ide;bis(iridium(3+));2-methyl-5-pyrrol-1-id-2-ylpyrrol-1-ide;bis(pyridine)
CID 57895711
2,5-Bis(5-methylpyrrol-1-id-2-yl)pyrrol-1-ide;2,5-dimethylpyrrol-1-ide;bis(iridium(3+));2-methyl-5-(5-methylpyrrol-1-id-2-yl)pyrrol-1-ide;bis(pyridine)
CID 59806859
bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-2-methyl-N-propan-2-ylpropan-2-amine;1-tert-butylpyrrole;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine
CID 158717351
2,9-Diphenyl-10-aza-2,9-diazoniatricyclo[5.2.1.04,10]deca-2,4,6,8-tetraene;2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane
CID 159914667
bis(1-tert-butyl-2,5-dimethylpyrrole);1-tert-butylpyrrole;N,N-di(propan-2-yl)propan-2-amine;N-phenyl-N-propan-2-ylaniline;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine
CID 161665996
bis(2,5-dimethyl-1-propan-2-ylpyrrole);N,N-di(propan-2-yl)propan-2-amine;N-phenyl-N-propan-2-ylaniline;1-propan-2-ylpyrrole;2,2,6,6-tetramethyl-1-propan-2-ylpiperidine
CID 167677161
bis(1-tert-butyl-2,5-dimethylpyrrole);N-tert-butyl-N-methylaniline;N-tert-butyl-N-phenylaniline;1-tert-butylpyrrole;1-tert-butylpyrrolidine;1-tert-butyl-2,2,6,6-tetramethylpiperidine;2-methyl-N,N-di(propan-2-yl)propan-2-amine
CID 168382479

Frequently Asked Questions

What is the IUPAC name of bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+)?
The IUPAC name of bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+) (CID 139109035) is bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+).
What is the SMILES notation for bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+)?
The canonical SMILES for bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+) is CC(C)(C)/N=C/c1ccc[n-]1.CC(C)(C)/N=C/c1ccc[n-]1.Cc1ccc(C)n1CC[N-]c1ccccc1.[Nd+3].
What is the InChIKey of bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+)?
The InChIKey is QRRNONKZARXHON-IAABRMCYSA-N. The full InChI is InChI=1S/C14H17N2.2C9H13N2.Nd/c1-12-8-9-13(2)16(12)11-10-15-14-6-4-3-5-7-14;2*1-9(2,3)11-7-8-5-4-6-10-8;/h3-9H,10-11H2,1-2H3;2*4-7H,1-3H3;/q3*-1;+3/b;2*11-7+;.
What are the key properties of bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+)?
bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+) has a molecular weight of 655.98 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-tert-butyl-1-pyrrol-1-id-2-ylmethanimine);2-(2,5-dimethylpyrrol-1-yl)ethyl-phenylazanide;neodymium(3+) is sourced from PubChem (CID 139109035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).