bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole

C94H105N10+ — CID 159191916

IUPACbis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole
SMILESC.Cc1cccc2c3ccccc3c3cc[n+](C)n3c12.Cc1ccccc1N1C=CN(c2c(C(C)C)cccc2C(C)C)[C@H]1C.Cc1ccccc1N1c2ccccc2N(C)[C@H]1C.Cc1ccccc1N1c2ccccc2N(C)[C@H]1C.Cc1ccccc1N1c2ccccc2N(c2ccccc2)[C@H]1C
InChIInChI=1S/C23H30N2.C21H20N2.C17H15N2.2C16H18N2.CH4/c1-16(2)20-11-9-12-21(17(3)4)23(20)25-15-14-24(19(25)6)22-13-8-7-10-18(22)5;1-16-10-6-7-13-19(16)23-17(2)22(18-11-4-3-5-12-18)20-14-8-9-15-21(20)23;1-12-6-5-9-15-13-7-3-4-8-14(13)16-10-11-18(2)19(16)17(12)15;2*1-12-8-4-5-9-14(12)18-13(2)17(3)15-10-6-7-11-16(15)18;/h7-17,19H,1-6H3;3-15,17H,1-2H3;3-11H,1-2H3;2*4-11,13H,1-3H3;1H4/q;;+1;;;/t19-;17-;;2*13-;/m01.11./s1
InChIKeyXYDDVCDESYRZRK-KDTIFXKWSA-N
MW1374.94 g/mol
LogP23.89
Rot. Bonds8

About bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole

bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole (PubChem CID 159191916) has the molecular formula C94H105N10+ and a molecular weight of 1374.94 g/mol. Its IUPAC name is bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole.

Molecular Properties

Compound Namebis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole
PubChem CID159191916
Molecular FormulaC94H105N10+
Molecular Weight1374.94 g/mol
Exact Mass1373.85
IUPAC Namebis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole
SMILESC.Cc1cccc2c3ccccc3c3cc[n+](C)n3c12.Cc1ccccc1N1C=CN(c2c(C(C)C)cccc2C(C)C)[C@H]1C.Cc1ccccc1N1c2ccccc2N(C)[C@H]1C.Cc1ccccc1N1c2ccccc2N(C)[C@H]1C.Cc1ccccc1N1c2ccccc2N(c2ccccc2)[C@H]1C
InChIInChI=1S/C23H30N2.C21H20N2.C17H15N2.2C16H18N2.CH4/c1-16(2)20-11-9-12-21(17(3)4)23(20)25-15-14-24(19(25)6)22-13-8-7-10-18(22)5;1-16-10-6-7-13-19(16)23-17(2)22(18-11-4-3-5-12-18)20-14-8-9-15-21(20)23;1-12-6-5-9-15-13-7-3-4-8-14(13)16-10-11-18(2)19(16)17(12)15;2*1-12-8-4-5-9-14(12)18-13(2)17(3)15-10-6-7-11-16(15)18;/h7-17,19H,1-6H3;3-15,17H,1-2H3;3-11H,1-2H3;2*4-11,13H,1-3H3;1H4/q;;+1;;;/t19-;17-;;2*13-;/m01.11./s1
InChIKeyXYDDVCDESYRZRK-KDTIFXKWSA-N
XLogP23.89
TPSA34.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001374.94
LogP ≤ 523.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole?
The IUPAC name of bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole (CID 159191916) is bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole.
What is the SMILES notation for bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole?
The canonical SMILES for bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole is C.Cc1cccc2c3ccccc3c3cc[n+](C)n3c12.Cc1ccccc1N1C=CN(c2c(C(C)C)cccc2C(C)C)[C@H]1C.Cc1ccccc1N1c2ccccc2N(C)[C@H]1C.Cc1ccccc1N1c2ccccc2N(C)[C@H]1C.Cc1ccccc1N1c2ccccc2N(c2ccccc2)[C@H]1C.
What is the InChIKey of bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole?
The InChIKey is XYDDVCDESYRZRK-KDTIFXKWSA-N. The full InChI is InChI=1S/C23H30N2.C21H20N2.C17H15N2.2C16H18N2.CH4/c1-16(2)20-11-9-12-21(17(3)4)23(20)25-15-14-24(19(25)6)22-13-8-7-10-18(22)5;1-16-10-6-7-13-19(16)23-17(2)22(18-11-4-3-5-12-18)20-14-8-9-15-21(20)23;1-12-6-5-9-15-13-7-3-4-8-14(13)16-10-11-18(2)19(16)17(12)15;2*1-12-8-4-5-9-14(12)18-13(2)17(3)15-10-6-7-11-16(15)18;/h7-17,19H,1-6H3;3-15,17H,1-2H3;3-11H,1-2H3;2*4-11,13H,1-3H3;1H4/q;;+1;;;/t19-;17-;;2*13-;/m01.11./s1.
What are the key properties of bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole?
bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole has a molecular weight of 1374.94 g/mol, XLogP of 23.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;methane;(2R)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole is sourced from PubChem (CID 159191916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).