dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C125H104BLi2N12O4+ — CID 157381315

IUPACdilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.Cc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2cccnc12.Cc1ccc(C)c2ncccc12.Oc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2cccnc12.[CH2-]CCC.[Li+].[Li+].[O-]c1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2ccc[nH+]c12
InChIInChI=1S/C29H21N3.2C28H19N3O.C25H25BN2O2.C11H11N.C4H9.2Li/c1-20-13-18-24(25-10-7-19-30-28(20)25)21-14-16-22(17-15-21)29-31-26-11-5-6-12-27(26)32(29)23-8-3-2-4-9-23;2*32-26-17-16-22(23-9-6-18-29-27(23)26)19-12-14-20(15-13-19)28-30-24-10-4-5-11-25(24)31(28)21-7-2-1-3-8-21;1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;1-8-5-6-9(2)11-10(8)4-3-7-12-11;1-3-4-2;;/h2-19H,1H3;2*1-18,32H;5-17H,1-4H3;3-7H,1-2H3;1,3-4H2,2H3;;/q;;;;;-1;2*+1
InChIKeyJVNGNQMPCVCBBH-UHFFFAOYSA-N
MW1862.98 g/mol
LogP22.70
Rot. Bonds13

About dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 157381315) has the molecular formula C125H104BLi2N12O4+ and a molecular weight of 1862.98 g/mol. Its IUPAC name is dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Namedilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID157381315
Molecular FormulaC125H104BLi2N12O4+
Molecular Weight1862.98 g/mol
Exact Mass1861.87
IUPAC Namedilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.Cc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2cccnc12.Cc1ccc(C)c2ncccc12.Oc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2cccnc12.[CH2-]CCC.[Li+].[Li+].[O-]c1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2ccc[nH+]c12
InChIInChI=1S/C29H21N3.2C28H19N3O.C25H25BN2O2.C11H11N.C4H9.2Li/c1-20-13-18-24(25-10-7-19-30-28(20)25)21-14-16-22(17-15-21)29-31-26-11-5-6-12-27(26)32(29)23-8-3-2-4-9-23;2*32-26-17-16-22(23-9-6-18-29-27(23)26)19-12-14-20(15-13-19)28-30-24-10-4-5-11-25(24)31(28)21-7-2-1-3-8-21;1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;1-8-5-6-9(2)11-10(8)4-3-7-12-11;1-3-4-2;;/h2-19H,1H3;2*1-18,32H;5-17H,1-4H3;3-7H,1-2H3;1,3-4H2,2H3;;/q;;;;;-1;2*+1
InChIKeyJVNGNQMPCVCBBH-UHFFFAOYSA-N
XLogP22.70
TPSA185.84 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001862.98
LogP ≤ 522.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole with MolForge

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Related Compounds

4-N,4-N-bis[2,5-dimethyl-4-(N-(3-methylphenyl)anilino)phenyl]-2,5-dimethyl-1-N-(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;1-[4,6-bis[2-(trifluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)benzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane
CID 158788116
CID 159204676
CID 159204676
5-[10-(8-Hydroxyquinolin-5-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 136502636
5-[4-[10-[4-(8-Hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol
CID 136502640
7-[10-(8-Hydroxyquinolin-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 136502656
5-[12-(8-Hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol
CID 136502710
Lithium 5-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600452
Lithium 5-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-1-ium-8-olate
CID 140600459
Lithium 5-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600461
Lithium 5-[2-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600462
Lithium 5-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-1-ium-8-olate
CID 140600466
Lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
CID 140600467

Frequently Asked Questions

What is the IUPAC name of dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 157381315) is dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.Cc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2cccnc12.Cc1ccc(C)c2ncccc12.Oc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2cccnc12.[CH2-]CCC.[Li+].[Li+].[O-]c1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2ccc[nH+]c12.
What is the InChIKey of dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is JVNGNQMPCVCBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3.2C28H19N3O.C25H25BN2O2.C11H11N.C4H9.2Li/c1-20-13-18-24(25-10-7-19-30-28(20)25)21-14-16-22(17-15-21)29-31-26-11-5-6-12-27(26)32(29)23-8-3-2-4-9-23;2*32-26-17-16-22(23-9-6-18-29-27(23)26)19-12-14-20(15-13-19)28-30-24-10-4-5-11-25(24)31(28)21-7-2-1-3-8-21;1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;1-8-5-6-9(2)11-10(8)4-3-7-12-11;1-3-4-2;;/h2-19H,1H3;2*1-18,32H;5-17H,1-4H3;3-7H,1-2H3;1,3-4H2,2H3;;/q;;;;;-1;2*+1.
What are the key properties of dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 1862.98 g/mol, XLogP of 22.70, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;butane;5,8-dimethylquinoline;8-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoline;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-1-ium-8-olate;5-[4-(1-phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 157381315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).