5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C87H65BCl2N8O2 — CID 162014613

IUPAC5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCC1(C)OB(n2c(-c3ccccc3)nc3ccccc32)OC1(C)C.Clc1ccc(-c2ccc(-c3ccc(Cl)cc3)c3ncccc23)cc1.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4ccc(-n5c(-c6ccccc6)nc6ccccc65)cc4)c4ncccc34)cc2)cc1
InChIInChI=1S/C47H31N5.C21H13Cl2N.C19H21BN2O2/c1-3-12-34(13-4-1)46-49-41-17-7-9-19-43(41)51(46)36-25-21-32(22-26-36)38-29-30-39(45-40(38)16-11-31-48-45)33-23-27-37(28-24-33)52-44-20-10-8-18-42(44)50-47(52)35-14-5-2-6-15-35;22-16-7-3-14(4-8-16)18-11-12-19(15-5-9-17(23)10-6-15)21-20(18)2-1-13-24-21;1-18(2)19(3,4)24-20(23-18)22-16-13-9-8-12-15(16)21-17(22)14-10-6-5-7-11-14/h1-31H;1-13H;5-13H,1-4H3
InChIKeyYTXYLVCLZRCQTP-UHFFFAOYSA-N
MW1336.25 g/mol
LogP22.60
Rot. Bonds10

About 5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 162014613) has the molecular formula C87H65BCl2N8O2 and a molecular weight of 1336.25 g/mol. Its IUPAC name is 5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID162014613
Molecular FormulaC87H65BCl2N8O2
Molecular Weight1336.25 g/mol
Exact Mass1334.47
IUPAC Name5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCC1(C)OB(n2c(-c3ccccc3)nc3ccccc32)OC1(C)C.Clc1ccc(-c2ccc(-c3ccc(Cl)cc3)c3ncccc23)cc1.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4ccc(-n5c(-c6ccccc6)nc6ccccc65)cc4)c4ncccc34)cc2)cc1
InChIInChI=1S/C47H31N5.C21H13Cl2N.C19H21BN2O2/c1-3-12-34(13-4-1)46-49-41-17-7-9-19-43(41)51(46)36-25-21-32(22-26-36)38-29-30-39(45-40(38)16-11-31-48-45)33-23-27-37(28-24-33)52-44-20-10-8-18-42(44)50-47(52)35-14-5-2-6-15-35;22-16-7-3-14(4-8-16)18-11-12-19(15-5-9-17(23)10-6-15)21-20(18)2-1-13-24-21;1-18(2)19(3,4)24-20(23-18)22-16-13-9-8-12-15(16)21-17(22)14-10-6-5-7-11-14/h1-31H;1-13H;5-13H,1-4H3
InChIKeyYTXYLVCLZRCQTP-UHFFFAOYSA-N
XLogP22.60
TPSA97.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.25
LogP ≤ 522.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole with MolForge

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Related Compounds

5,8-bis[4-[1-(3-phenylphenyl)benzimidazol-2-yl]phenyl]quinoline
CID 138705115
5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoxaline
CID 138705106
5,8-bis[4-(2-naphthalen-1-ylbenzimidazol-1-yl)phenyl]quinoline
CID 138705133
5,8-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]quinoxaline
CID 138705119
2-phenyl-1-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 87412319
2-[4-(1-methylnaphthalen-2-yl)phenyl]-1-phenylbenzimidazole
CID 135245229
2-[4-[2,3-dimethyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]-1-phenylbenzimidazole;2-[4-[2-methyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]-1-phenylbenzimidazole;7-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[f][1,10]phenanthroline;1-phenyl-2-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzimidazole
CID 158588840
1-(4-chlorophenyl)-2-(4-methoxyphenyl)benzimidazole
CID 19353947
1,2-bis(4-naphthalen-1-ylphenyl)benzimidazole
CID 58106321
6-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]benzo[h]quinoline
CID 155792535
2,6-diphenyl-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzo[h]quinoline
CID 70958763
5-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-8-ol
CID 136502698

Frequently Asked Questions

What is the IUPAC name of 5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 162014613) is 5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is CC1(C)OB(n2c(-c3ccccc3)nc3ccccc32)OC1(C)C.Clc1ccc(-c2ccc(-c3ccc(Cl)cc3)c3ncccc23)cc1.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4ccc(-n5c(-c6ccccc6)nc6ccccc65)cc4)c4ncccc34)cc2)cc1.
What is the InChIKey of 5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is YTXYLVCLZRCQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5.C21H13Cl2N.C19H21BN2O2/c1-3-12-34(13-4-1)46-49-41-17-7-9-19-43(41)51(46)36-25-21-32(22-26-36)38-29-30-39(45-40(38)16-11-31-48-45)33-23-27-37(28-24-33)52-44-20-10-8-18-42(44)50-47(52)35-14-5-2-6-15-35;22-16-7-3-14(4-8-16)18-11-12-19(15-5-9-17(23)10-6-15)21-20(18)2-1-13-24-21;1-18(2)19(3,4)24-20(23-18)22-16-13-9-8-12-15(16)21-17(22)14-10-6-5-7-11-14/h1-31H;1-13H;5-13H,1-4H3.
What are the key properties of 5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 1336.25 g/mol, XLogP of 22.60, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(4-chlorophenyl)quinoline;5,8-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]quinoline;2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 162014613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).