bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene

C29H30Br2NNi-2 — CID 160845177

IUPACbromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene
SMILESBrc1ccc(-c2ccccc2)cc1.[CH2-]CCN(C)C.[Ni]Br.[c-]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H9Br.C12H9.C5H12N.BrH.Ni/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-5-6(2)3;;/h1-9H;1,3-10H;1,4-5H2,2-3H3;1H;/q;2*-1;;+1/p-1
InChIKeyGKEBXDFUENYRAG-UHFFFAOYSA-M
MW611.07 g/mol
LogP8.89
Rot. Bonds4

About bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene

bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene (PubChem CID 160845177) has the molecular formula C29H30Br2NNi-2 and a molecular weight of 611.07 g/mol. Its IUPAC name is bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene.

Molecular Properties

Compound Namebromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene
PubChem CID160845177
Molecular FormulaC29H30Br2NNi-2
Molecular Weight611.07 g/mol
Exact Mass608.01
IUPAC Namebromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene
SMILESBrc1ccc(-c2ccccc2)cc1.[CH2-]CCN(C)C.[Ni]Br.[c-]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H9Br.C12H9.C5H12N.BrH.Ni/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-5-6(2)3;;/h1-9H;1,3-10H;1,4-5H2,2-3H3;1H;/q;2*-1;;+1/p-1
InChIKeyGKEBXDFUENYRAG-UHFFFAOYSA-M
XLogP8.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.07
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene?
The IUPAC name of bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene (CID 160845177) is bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene.
What is the SMILES notation for bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene?
The canonical SMILES for bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene is Brc1ccc(-c2ccccc2)cc1.[CH2-]CCN(C)C.[Ni]Br.[c-]1ccc(-c2ccccc2)cc1.
What is the InChIKey of bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene?
The InChIKey is GKEBXDFUENYRAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9Br.C12H9.C5H12N.BrH.Ni/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4-5-6(2)3;;/h1-9H;1,3-10H;1,4-5H2,2-3H3;1H;/q;2*-1;;+1/p-1.
What are the key properties of bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene?
bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene has a molecular weight of 611.07 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromonickel;1-bromo-4-phenylbenzene;N,N-dimethylpropan-1-amine;phenylbenzene is sourced from PubChem (CID 160845177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).