1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide

C23H17BrN2 — CID 57332154

IUPAC1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
SMILESC#Cc1ccccc1N1CC[n+]2c1c1ccccc1c1ccccc12.[Br-]
InChIInChI=1S/C23H17N2.BrH/c1-2-17-9-3-7-13-21(17)24-15-16-25-22-14-8-6-11-19(22)18-10-4-5-12-20(18)23(24)25;/h1,3-14H,15-16H2;1H/q+1;/p-1
InChIKeyDQNLCJYTUBQRJA-UHFFFAOYSA-M
MW401.31 g/mol
LogP1.42
Rot. Bonds1

About 1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide

1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide (PubChem CID 57332154) has the molecular formula C23H17BrN2 and a molecular weight of 401.31 g/mol. Its IUPAC name is 1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide.

Molecular Properties

Compound Name1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
PubChem CID57332154
Molecular FormulaC23H17BrN2
Molecular Weight401.31 g/mol
Exact Mass400.06
IUPAC Name1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
SMILESC#Cc1ccccc1N1CC[n+]2c1c1ccccc1c1ccccc12.[Br-]
InChIInChI=1S/C23H17N2.BrH/c1-2-17-9-3-7-13-21(17)24-15-16-25-22-14-8-6-11-19(22)18-10-4-5-12-20(18)23(24)25;/h1,3-14H,15-16H2;1H/q+1;/p-1
InChIKeyDQNLCJYTUBQRJA-UHFFFAOYSA-M
XLogP1.42
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yl-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
CID 11739397
1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
CID 57332145
2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide
CID 67188849
2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)-N-[2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)ethyl]ethanamine
CID 58994607
4-methyl-1-(2-methylphenyl)-5-oxido-2,3-dihydropyrrolo[3,2-c]quinolin-5-ium
CID 15749839
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile
CID 21297635
1-ethynyl-5-phenylnaphthalene
CID 162499401
2-[3-(2-cyanophenyl)-2H-imidazol-1-yl]benzonitrile
CID 123145775
17-methyl-17-azatetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2,4,6,8,10,12-heptaene
CID 12566036
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
The IUPAC name of 1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide (CID 57332154) is 1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide.
What is the SMILES notation for 1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
The canonical SMILES for 1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide is C#Cc1ccccc1N1CC[n+]2c1c1ccccc1c1ccccc12.[Br-].
What is the InChIKey of 1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
The InChIKey is DQNLCJYTUBQRJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17N2.BrH/c1-2-17-9-3-7-13-21(17)24-15-16-25-22-14-8-6-11-19(22)18-10-4-5-12-20(18)23(24)25;/h1,3-14H,15-16H2;1H/q+1;/p-1.
What are the key properties of 1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide has a molecular weight of 401.31 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynylphenyl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide is sourced from PubChem (CID 57332154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).