6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole

C21H17N3 — CID 58880603

IUPAC6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole
SMILES[C-]#[N+]c1cn2c(C)c(-c3ccc(C)cc3)[nH]c2c1-c1ccccc1
InChIInChI=1S/C21H17N3/c1-14-9-11-17(12-10-14)20-15(2)24-13-18(22-3)19(21(24)23-20)16-7-5-4-6-8-16/h4-13,23H,1-2H3
InChIKeyNJDTVJNSQJBZIK-UHFFFAOYSA-N
MW311.39 g/mol
LogP5.77
Rot. Bonds2

About 6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole

6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole (PubChem CID 58880603) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole.

Molecular Properties

Compound Name6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole
PubChem CID58880603
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole
SMILES[C-]#[N+]c1cn2c(C)c(-c3ccc(C)cc3)[nH]c2c1-c1ccccc1
InChIInChI=1S/C21H17N3/c1-14-9-11-17(12-10-14)20-15(2)24-13-18(22-3)19(21(24)23-20)16-7-5-4-6-8-16/h4-13,23H,1-2H3
InChIKeyNJDTVJNSQJBZIK-UHFFFAOYSA-N
XLogP5.77
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.39
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole
CID 20578655
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
1-isocyano-2-(3-methylphenyl)benzene
CID 165176431
1,2-diisocyano-4,5-bis(4-methylphenyl)benzene
CID 178078248
3-hydroxy-4-methyl-5-phenyl-1H-imidazole-2-thione
CID 54260632
2-methyl-5-(4-methylphenyl)-4-phenyl-1H-imidazole
CID 158996329
2-(4-methylphenyl)-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 12550717
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole?
The IUPAC name of 6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole (CID 58880603) is 6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole.
What is the SMILES notation for 6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole?
The canonical SMILES for 6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole is [C-]#[N+]c1cn2c(C)c(-c3ccc(C)cc3)[nH]c2c1-c1ccccc1.
What is the InChIKey of 6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole?
The InChIKey is NJDTVJNSQJBZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3/c1-14-9-11-17(12-10-14)20-15(2)24-13-18(22-3)19(21(24)23-20)16-7-5-4-6-8-16/h4-13,23H,1-2H3.
What are the key properties of 6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole?
6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole has a molecular weight of 311.39 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole is sourced from PubChem (CID 58880603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).