nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide

C54H46Br4N10Ni2O4 — CID 139139593

IUPACnickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide
SMILES[Br-].[Br-].[Br-].[Br-].[Ni].[Ni].[OH2+]C(c1ccccn1)(c1ccccn1)c1cccc(C([OH2+])(c2ccccn2)c2ccccn2)n1.[OH2+]C(c1ccccn1)(c1ccccn1)c1cccc(C([OH2+])(c2ccccn2)c2ccccn2)n1
InChIInChI=1S/2C27H21N5O2.4BrH.2Ni/c2*33-26(20-10-1-5-16-28-20,21-11-2-6-17-29-21)24-14-9-15-25(32-24)27(34,22-12-3-7-18-30-22)23-13-4-8-19-31-23;;;;;;/h2*1-19,33-34H;4*1H;;
InChIKeyNESLRIJTWGIXNX-UHFFFAOYSA-N
MW1336.03 g/mol
LogP-6.60
Rot. Bonds12

About nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide

nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide (PubChem CID 139139593) has the molecular formula C54H46Br4N10Ni2O4 and a molecular weight of 1336.03 g/mol. Its IUPAC name is nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide.

Molecular Properties

Compound Namenickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide
PubChem CID139139593
Molecular FormulaC54H46Br4N10Ni2O4
Molecular Weight1336.03 g/mol
Exact Mass1329.91
IUPAC Namenickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide
SMILES[Br-].[Br-].[Br-].[Br-].[Ni].[Ni].[OH2+]C(c1ccccn1)(c1ccccn1)c1cccc(C([OH2+])(c2ccccn2)c2ccccn2)n1.[OH2+]C(c1ccccn1)(c1ccccn1)c1cccc(C([OH2+])(c2ccccn2)c2ccccn2)n1
InChIInChI=1S/2C27H21N5O2.4BrH.2Ni/c2*33-26(20-10-1-5-16-28-20,21-11-2-6-17-29-21)24-14-9-15-25(32-24)27(34,22-12-3-7-18-30-22)23-13-4-8-19-31-23;;;;;;/h2*1-19,33-34H;4*1H;;
InChIKeyNESLRIJTWGIXNX-UHFFFAOYSA-N
XLogP-6.60
TPSA220.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001336.03
LogP ≤ 5-6.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide with MolForge

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Related Compounds

Tripyridin-2-ylmethanol
CID 4400709
Pyrinoline
CID 3052765
Disilver;bis(2,6-bis[methoxy(dipyridin-2-yl)methyl]pyridine);methanol;bis(trifluoromethanesulfonate)
CID 139128022
2,6-Bis[bis(2-pyridyl)hydroxymethyl]pyridine
CID 90820104
Tris(6-pyridin-2-yl-2-pyridinyl)methanol
CID 90818925
1,4-Bis[di(pyrid-2-yl)hydroxymethyl]benzene
CID 101341877
[2-[3,5-Bis[2-[hydroxy(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanol
CID 101777503
Pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol
CID 102494319
Bis[bis(2 pyridyl)hydroxymethyl]pyridine
CID 129773315
Terbium 1-(2-pyridyl)naphtholate
CID 129864974
Bis(dipyridin-2-ylmethanediol);platinum(2+);dichloride;tetrahydrate
CID 139053883
Bis(2,2'-dipyridylmethanediol-N,N')palladium(II) Chloride Tetrahydrate
CID 139055522

Frequently Asked Questions

What is the IUPAC name of nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide?
The IUPAC name of nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide (CID 139139593) is nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide.
What is the SMILES notation for nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide?
The canonical SMILES for nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide is [Br-].[Br-].[Br-].[Br-].[Ni].[Ni].[OH2+]C(c1ccccn1)(c1ccccn1)c1cccc(C([OH2+])(c2ccccn2)c2ccccn2)n1.[OH2+]C(c1ccccn1)(c1ccccn1)c1cccc(C([OH2+])(c2ccccn2)c2ccccn2)n1.
What is the InChIKey of nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide?
The InChIKey is NESLRIJTWGIXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H21N5O2.4BrH.2Ni/c2*33-26(20-10-1-5-16-28-20,21-11-2-6-17-29-21)24-14-9-15-25(32-24)27(34,22-12-3-7-18-30-22)23-13-4-8-19-31-23;;;;;;/h2*1-19,33-34H;4*1H;;.
What are the key properties of nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide?
nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide has a molecular weight of 1336.03 g/mol, XLogP of -6.60, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;bis([[6-[oxonio(dipyridin-2-yl)methyl]-2-pyridinyl]-dipyridin-2-ylmethyl]oxidanium);tetrabromide is sourced from PubChem (CID 139139593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).