1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine

C31H20BrN3 — CID 15686729

IUPAC1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine
SMILESBrc1ccc(/C=N/c2ccc(-c3cc(-c4ccccc4)c4c(ccc5ncccc54)n3)cc2)cc1
InChIInChI=1S/C31H20BrN3/c32-24-12-8-21(9-13-24)20-34-25-14-10-23(11-15-25)30-19-27(22-5-2-1-3-6-22)31-26-7-4-18-33-28(26)16-17-29(31)35-30/h1-20H/b34-20+
InChIKeyLYXMJLKSEQUXGD-QXUDOOCXSA-N
MW514.43 g/mol
LogP8.63
Rot. Bonds4

About 1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine

1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine (PubChem CID 15686729) has the molecular formula C31H20BrN3 and a molecular weight of 514.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine
PubChem CID15686729
Molecular FormulaC31H20BrN3
Molecular Weight514.43 g/mol
Exact Mass513.08
IUPAC Name1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine
SMILESBrc1ccc(/C=N/c2ccc(-c3cc(-c4ccccc4)c4c(ccc5ncccc54)n3)cc2)cc1
InChIInChI=1S/C31H20BrN3/c32-24-12-8-21(9-13-24)20-34-25-14-10-23(11-15-25)30-19-27(22-5-2-1-3-6-22)31-26-7-4-18-33-28(26)16-17-29(31)35-30/h1-20H/b34-20+
InChIKeyLYXMJLKSEQUXGD-QXUDOOCXSA-N
XLogP8.63
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,7-Phenanthroline
CID 67472
6,6'-Biquinoline
CID 620711
2-Isoquinolin-3-ylquinoline
CID 620696
4-[(E)-2-benzo[f]quinolin-1-ylvinyl]-N,N-dimethyl-aniline
CID 5904653
N-(4-bromobenzyl)-6-quinolinamine
CID 2230000
10-Azabenzo(a)pyrene
CID 12435805
6-Methyl-4-phenyl-2-(pyridin-4-yl)quinoline
CID 1264779
(1R)-2-methyl-2,9-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8,10,12,14,16-heptaene
CID 9992778
(1R)-2-methyl-2,10-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11,13,15-heptaene
CID 10355252
1-Phenyl-3-pyridin-4-yl-benzo[f]quinoline
CID 12004700
9-Phenyl-2,7-phenanthroline
CID 44444010
4-(2,7-Phenanthrolin-9-yl)benzenamine
CID 44444014

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine?
The IUPAC name of 1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine (CID 15686729) is 1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine?
The canonical SMILES for 1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine is Brc1ccc(/C=N/c2ccc(-c3cc(-c4ccccc4)c4c(ccc5ncccc54)n3)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine?
The InChIKey is LYXMJLKSEQUXGD-QXUDOOCXSA-N. The full InChI is InChI=1S/C31H20BrN3/c32-24-12-8-21(9-13-24)20-34-25-14-10-23(11-15-25)30-19-27(22-5-2-1-3-6-22)31-26-7-4-18-33-28(26)16-17-29(31)35-30/h1-20H/b34-20+.
What are the key properties of 1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine?
1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine has a molecular weight of 514.43 g/mol, XLogP of 8.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[4-(1-phenyl-4,7-phenanthrolin-3-yl)phenyl]methanimine is sourced from PubChem (CID 15686729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).