2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine

C30H25N4+ — CID 140683712

IUPAC2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine
SMILESCn1ccnc1-c1ccc2c(c1)N(c1cccc(-c3cccc[n+]3C)c1)c1ccccc1C=C2
InChIInChI=1S/C30H25N4/c1-32-18-6-5-11-27(32)24-9-7-10-26(20-24)34-28-12-4-3-8-22(28)13-14-23-15-16-25(21-29(23)34)30-31-17-19-33(30)2/h3-21H,1-2H3/q+1
InChIKeyBHSMPQYJMZPTJC-UHFFFAOYSA-N
MW441.56 g/mol
LogP6.53
Rot. Bonds3

About 2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine

2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine (PubChem CID 140683712) has the molecular formula C30H25N4+ and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine
PubChem CID140683712
Molecular FormulaC30H25N4+
Molecular Weight441.56 g/mol
Exact Mass441.21
IUPAC Name2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine
SMILESCn1ccnc1-c1ccc2c(c1)N(c1cccc(-c3cccc[n+]3C)c1)c1ccccc1C=C2
InChIInChI=1S/C30H25N4/c1-32-18-6-5-11-27(32)24-9-7-10-26(20-24)34-28-12-4-3-8-22(28)13-14-23-15-16-25(21-29(23)34)30-31-17-19-33(30)2/h3-21H,1-2H3/q+1
InChIKeyBHSMPQYJMZPTJC-UHFFFAOYSA-N
XLogP6.53
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine
CID 140683037
ethane;1-methyl-2-phenylimidazole
CID 142155183
2-(3-chlorophenyl)-1-methylimidazole
CID 57277272
1-methyl-2-[4-(1-methylimidazol-2-yl)phenyl]imidazole
CID 1088925
5-phenyl-10-[3-(1-phenylimidazol-2-yl)phenyl]-2-(1-phenylpyrrol-2-yl)phenazine
CID 155784986
2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine
CID 162498306
1-methyl-2-[4-[4-(1-methylimidazol-2-yl)phenyl]phenyl]imidazole
CID 132575754
1-methyl-2-(3-thiophen-2-ylphenyl)imidazole
CID 59348191
bis(1-methyl-2-phenylimidazole);pentane
CID 134304641
ethane;2-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine
CID 155692728
11-phenylbenzo[b][1]benzazepine
CID 11514559
(3-benzo[b][1]benzazepin-11-ylphenyl)methanol
CID 139983919

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine?
The IUPAC name of 2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine (CID 140683712) is 2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine is Cn1ccnc1-c1ccc2c(c1)N(c1cccc(-c3cccc[n+]3C)c1)c1ccccc1C=C2.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine?
The InChIKey is BHSMPQYJMZPTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N4/c1-32-18-6-5-11-27(32)24-9-7-10-26(20-24)34-28-12-4-3-8-22(28)13-14-23-15-16-25(21-29(23)34)30-31-17-19-33(30)2/h3-21H,1-2H3/q+1.
What are the key properties of 2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine?
2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine has a molecular weight of 441.56 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-11-[3-(1-methylpyridin-1-ium-2-yl)phenyl]benzo[b][1]benzazepine is sourced from PubChem (CID 140683712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).