bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole

C25H28N4O5 — CID 159310716

IUPACbis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole
SMILESCCO.Cc1ccc(N)c(N)c1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1.O=C=O.O=C=O
InChIInChI=1S/C14H12N2.C7H10N2.C2H6O.2CO2/c1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;1-5-2-3-6(8)7(9)4-5;1-2-3;2*2-1-3/h2-9H,1H3,(H,15,16);2-4H,8-9H2,1H3;3H,2H2,1H3;;
InChIKeyLCMSXNJGIGJPLK-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.53
Rot. Bonds1

About bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole

bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole (PubChem CID 159310716) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole.

Molecular Properties

Compound Namebis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole
PubChem CID159310716
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Namebis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole
SMILESCCO.Cc1ccc(N)c(N)c1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1.O=C=O.O=C=O
InChIInChI=1S/C14H12N2.C7H10N2.C2H6O.2CO2/c1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;1-5-2-3-6(8)7(9)4-5;1-2-3;2*2-1-3/h2-9H,1H3,(H,15,16);2-4H,8-9H2,1H3;3H,2H2,1H3;;
InChIKeyLCMSXNJGIGJPLK-UHFFFAOYSA-N
XLogP3.53
TPSA169.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methane;4-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 159476815
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
butane-2,3-dione;tris(carbon dioxide);3,6-dimethyl-1H-quinoxalin-2-one;3,7-dimethyl-1H-quinoxalin-2-one;4-methylbenzene-1,2-diamine
CID 176536369
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
N-benzyl-N-methyl-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100579292
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
N-benzyl-N-ethyl-4-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 110536430
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
4-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
CID 59071986
1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone
CID 19817714
N-(3,5-dimethylphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578861
N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-3-phenylpropanamide
CID 17297236

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole?
The IUPAC name of bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole (CID 159310716) is bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole.
What is the SMILES notation for bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole?
The canonical SMILES for bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole is CCO.Cc1ccc(N)c(N)c1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole?
The InChIKey is LCMSXNJGIGJPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2.C7H10N2.C2H6O.2CO2/c1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;1-5-2-3-6(8)7(9)4-5;1-2-3;2*2-1-3/h2-9H,1H3,(H,15,16);2-4H,8-9H2,1H3;3H,2H2,1H3;;.
What are the key properties of bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole?
bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole has a molecular weight of 464.52 g/mol, XLogP of 3.53, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole is sourced from PubChem (CID 159310716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).