bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium)

C28H30Br4Cd2N10 — CID 139240431

IUPACbis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium)
SMILESBr[Cd]Br.Br[Cd]Br.c1ccc(N(Cn2cccn2)Cn2cccn2)cc1.c1ccc(N(Cn2cccn2)Cn2cccn2)cc1
InChIInChI=1S/2C14H15N5.4BrH.2Cd/c2*1-2-6-14(7-3-1)17(12-18-10-4-8-15-18)13-19-11-5-9-16-19;;;;;;/h2*1-11H,12-13H2;4*1H;;/q;;;;;;2*+2/p-4
InChIKeyFPRCFVNXSVVLPY-UHFFFAOYSA-J
MW1051.06 g/mol
LogP7.78
Rot. Bonds10

About bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium)

bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium) (PubChem CID 139240431) has the molecular formula C28H30Br4Cd2N10 and a molecular weight of 1051.06 g/mol. Its IUPAC name is bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium).

Molecular Properties

Compound Namebis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium)
PubChem CID139240431
Molecular FormulaC28H30Br4Cd2N10
Molecular Weight1051.06 g/mol
Exact Mass1049.75
IUPAC Namebis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium)
SMILESBr[Cd]Br.Br[Cd]Br.c1ccc(N(Cn2cccn2)Cn2cccn2)cc1.c1ccc(N(Cn2cccn2)Cn2cccn2)cc1
InChIInChI=1S/2C14H15N5.4BrH.2Cd/c2*1-2-6-14(7-3-1)17(12-18-10-4-8-15-18)13-19-11-5-9-16-19;;;;;;/h2*1-11H,12-13H2;4*1H;;/q;;;;;;2*+2/p-4
InChIKeyFPRCFVNXSVVLPY-UHFFFAOYSA-J
XLogP7.78
TPSA77.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.06
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

N,N,N',N'-tetrakis[(3,5-dimethylpyrazol-1-yl)methyl]-1,4-phenylenediamine
CID 404575
N,N-bis((1h-pyrazol-1-yl)methyl)-4-fluoroaniline
CID 102288819
N,N-bis(pyrazol-1-ylmethyl)aniline
CID 12820759
N1,N1,N3,N3-tetrakis(2-pyrazol-1-ylethyl)benzene-1,3-diamine
CID 361756
1,4-Bis(di(1H-pyrazol-1-yl)methyl)benzene
CID 91103256
2,6-Bis[di(pyrazol-1-yl)methyl]pyridine
CID 102479602
4-[Tri(pyrazol-1-yl)methyl]aniline
CID 139090539
bis(dibromocadmium);bis(4-methyl-N,N-bis(pyrazol-1-ylmethyl)aniline)
CID 139240432
bis(dibromocadmium);bis(3,5-dimethyl-N,N-bis(pyrazol-1-ylmethyl)aniline)
CID 139240434
3,5-dimethyl-1-[(S)-(5-methyl-3-phenylpyrazol-1-yl)-(3-phenylpyrazol-1-yl)methyl]pyrazole
CID 101085781
1-[Bis(3-phenylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole
CID 85783686
5-Methyl-1-[(5-methyl-3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]-3-phenylpyrazole
CID 101085773

Frequently Asked Questions

What is the IUPAC name of bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium)?
The IUPAC name of bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium) (CID 139240431) is bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium).
What is the SMILES notation for bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium)?
The canonical SMILES for bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium) is Br[Cd]Br.Br[Cd]Br.c1ccc(N(Cn2cccn2)Cn2cccn2)cc1.c1ccc(N(Cn2cccn2)Cn2cccn2)cc1.
What is the InChIKey of bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium)?
The InChIKey is FPRCFVNXSVVLPY-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H15N5.4BrH.2Cd/c2*1-2-6-14(7-3-1)17(12-18-10-4-8-15-18)13-19-11-5-9-16-19;;;;;;/h2*1-11H,12-13H2;4*1H;;/q;;;;;;2*+2/p-4.
What are the key properties of bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium)?
bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium) has a molecular weight of 1051.06 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium) is sourced from PubChem (CID 139240431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).