N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide

C35H31Br4N5Ni2O2-4 — CID 173107184

About N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide

N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide (PubChem CID 173107184) has the molecular formula C35H31Br4N5Ni2O2-4 and a molecular weight of 990.67 g/mol. Its IUPAC name is N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide.

Molecular Properties

• Compound Name: N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide
• PubChem CID: 173107184
• Molecular Formula: C35H31Br4N5Ni2O2-4
• Molecular Weight: 990.67 g/mol
• Exact Mass: 984.79
• IUPAC Name: N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide
• SMILES: Cc1cc(-c2cc([N+](=O)[O-])cc(-c3cc(C)c(/N=C/c4ccccn4)c(C)c3)c2C)cc(C)c1/N=C/c1ccccn1.[Br-].[Br-].[Br-].[Br-].[Ni].[Ni]
• InChI: InChI=1S/C35H31N5O2.4BrH.2Ni/c1-22-14-27(15-23(2)34(22)38-20-29-10-6-8-12-36-29)32-18-31(40(41)42)19-33(26(32)5)28-16-24(3)35(25(4)17-28)39-21-30-11-7-9-13-37-30;;;;;;/h6-21H,1-5H3;4*1H;;/p-4/b38-20+,39-21+
• InChIKey: QFZBGDNQGHMLJZ-CJRYXWITSA-J
• XLogP: -3.23
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	990.67
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide?

The IUPAC name of N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide (CID 173107184) is N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide.

What is the SMILES notation for N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide?

The canonical SMILES for N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide is Cc1cc(-c2cc([N+](=O)[O-])cc(-c3cc(C)c(/N=C/c4ccccn4)c(C)c3)c2C)cc(C)c1/N=C/c1ccccn1.[Br-].[Br-].[Br-].[Br-].[Ni].[Ni].

What is the InChIKey of N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide?

The InChIKey is QFZBGDNQGHMLJZ-CJRYXWITSA-J. The full InChI is InChI=1S/C35H31N5O2.4BrH.2Ni/c1-22-14-27(15-23(2)34(22)38-20-29-10-6-8-12-36-29)32-18-31(40(41)42)19-33(26(32)5)28-16-24(3)35(25(4)17-28)39-21-30-11-7-9-13-37-30;;;;;;/h6-21H,1-5H3;4*1H;;/p-4/b38-20+,39-21+;;;;;;.

What are the key properties of N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide?

N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide has a molecular weight of 990.67 g/mol, XLogP of -3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide is sourced from PubChem (CID 173107184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).