4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole

C48H32F12N8O2 — CID 158302300

IUPAC4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESFc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(F)c(C(F)(F)F)c6)[nH]c5c4)cc3[nH]2)cc1C(F)(F)F.Nc1ccc(-c2ccc(N)c(N)c2)cc1N.O=C(O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H14F8N4.C12H14N4.C8H4F4O2/c29-19-5-1-15(9-17(19)27(31,32)33)25-37-21-7-3-13(11-23(21)39-25)14-4-8-22-24(12-14)40-26(38-22)16-2-6-20(30)18(10-16)28(34,35)36;13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-12H,(H,37,39)(H,38,40);1-6H,13-16H2;1-3H,(H,13,14)
InChIKeyGMQIGCWDJIPFAO-UHFFFAOYSA-N
MW980.81 g/mol
LogP12.98
Rot. Bonds5

About 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole

4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole (PubChem CID 158302300) has the molecular formula C48H32F12N8O2 and a molecular weight of 980.81 g/mol. Its IUPAC name is 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
PubChem CID158302300
Molecular FormulaC48H32F12N8O2
Molecular Weight980.81 g/mol
Exact Mass980.25
IUPAC Name4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESFc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(F)c(C(F)(F)F)c6)[nH]c5c4)cc3[nH]2)cc1C(F)(F)F.Nc1ccc(-c2ccc(N)c(N)c2)cc1N.O=C(O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H14F8N4.C12H14N4.C8H4F4O2/c29-19-5-1-15(9-17(19)27(31,32)33)25-37-21-7-3-13(11-23(21)39-25)14-4-8-22-24(12-14)40-26(38-22)16-2-6-20(30)18(10-16)28(34,35)36;13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-12H,(H,37,39)(H,38,40);1-6H,13-16H2;1-3H,(H,13,14)
InChIKeyGMQIGCWDJIPFAO-UHFFFAOYSA-N
XLogP12.98
TPSA198.74 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.81
LogP ≤ 512.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole with MolForge

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Related Compounds

6-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 64723741
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 22097796
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-fluoro-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
CID 81455212
4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
CID 17385553
2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazole
CID 168554182
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate
CID 163541458
4-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
CID 59071986
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The IUPAC name of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole (CID 158302300) is 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole is Fc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(F)c(C(F)(F)F)c6)[nH]c5c4)cc3[nH]2)cc1C(F)(F)F.Nc1ccc(-c2ccc(N)c(N)c2)cc1N.O=C(O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The InChIKey is GMQIGCWDJIPFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F8N4.C12H14N4.C8H4F4O2/c29-19-5-1-15(9-17(19)27(31,32)33)25-37-21-7-3-13(11-23(21)39-25)14-4-8-22-24(12-14)40-26(38-22)16-2-6-20(30)18(10-16)28(34,35)36;13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-12H,(H,37,39)(H,38,40);1-6H,13-16H2;1-3H,(H,13,14).
What are the key properties of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole has a molecular weight of 980.81 g/mol, XLogP of 12.98, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 158302300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).