1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C77H60BBrN6O2 — CID 157477374

IUPAC1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESBrc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.CC1(C)OB(c2ccc(-n3c(-c4ccccc4)nc4ccccc43)cc2)OC1(C)C.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C33H22N2.C25H25BN2O2.C19H13BrN2/c1-2-10-24(11-3-1)33-34-31-16-8-9-17-32(31)35(33)26-20-18-23(19-21-26)30-22-25-12-4-5-13-27(25)28-14-6-7-15-29(28)30;1-24(2)25(3,4)30-26(29-24)19-14-16-20(17-15-19)28-22-13-9-8-12-21(22)27-23(28)18-10-6-5-7-11-18;20-15-10-12-16(13-11-15)22-18-9-5-4-8-17(18)21-19(22)14-6-2-1-3-7-14/h1-22H;5-17H,1-4H3;1-13H
InChIKeyBVTHERGUBOXRMX-UHFFFAOYSA-N
MW1192.08 g/mol
LogP19.11
Rot. Bonds8

About 1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 157477374) has the molecular formula C77H60BBrN6O2 and a molecular weight of 1192.08 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID157477374
Molecular FormulaC77H60BBrN6O2
Molecular Weight1192.08 g/mol
Exact Mass1190.41
IUPAC Name1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESBrc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.CC1(C)OB(c2ccc(-n3c(-c4ccccc4)nc4ccccc43)cc2)OC1(C)C.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C33H22N2.C25H25BN2O2.C19H13BrN2/c1-2-10-24(11-3-1)33-34-31-16-8-9-17-32(31)35(33)26-20-18-23(19-21-26)30-22-25-12-4-5-13-27(25)28-14-6-7-15-29(28)30;1-24(2)25(3,4)30-26(29-24)19-14-16-20(17-15-19)28-22-13-9-8-12-21(22)27-23(28)18-10-6-5-7-11-18;20-15-10-12-16(13-11-15)22-18-9-5-4-8-17(18)21-19(22)14-6-2-1-3-7-14/h1-22H;5-17H,1-4H3;1-13H
InChIKeyBVTHERGUBOXRMX-UHFFFAOYSA-N
XLogP19.11
TPSA71.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001192.08
LogP ≤ 519.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Tris(2,2'-dimethyl-4'-(1-phenyl-1h-benzimidazol-2-yl)biphenyl-4-yl)amine
CID 102321817
3-(4-Tert-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-d]imidazole
CID 168340287
12-[4-[3-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 164758316
12-[4-[3-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 164758354
1-Phenyl-2-(4-(3-(1-phenyl-1h-phenanthro[9,10-d]imidazol-2-yl)-9h-carbazol-9-yl)phenyl)-1h-phenanthro[9,10-d]imidazole
CID 102201970
CID 139194282
CID 139194282
2-[3-[10-(3-Carbazol-9-ylphenyl)anthracen-9-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
CID 168345260
2-[4-[10-(3-Carbazol-9-ylphenyl)anthracen-9-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
CID 168345262
1-Phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,10-bis(2-phenylphenyl)anthracen-2-yl]phenyl]benzimidazole
CID 20771522
1-Phenyl-2-[6-(1-phenylbenzimidazol-2-yl)-9,10-bis(2-phenylphenyl)anthracen-2-yl]benzimidazole
CID 20771523
1-Phenyl-2-[4-[6-(1-phenylbenzimidazol-2-yl)-9,10-bis(2-phenylphenyl)anthracen-2-yl]phenyl]benzimidazole
CID 20771524
2-[4-[9,10-Dinaphthalen-1-yl-6-(1-phenylbenzimidazol-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 20771530

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of 1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 157477374) is 1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is Brc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.CC1(C)OB(c2ccc(-n3c(-c4ccccc4)nc4ccccc43)cc2)OC1(C)C.c1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is BVTHERGUBOXRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2.C25H25BN2O2.C19H13BrN2/c1-2-10-24(11-3-1)33-34-31-16-8-9-17-32(31)35(33)26-20-18-23(19-21-26)30-22-25-12-4-5-13-27(25)28-14-6-7-15-29(28)30;1-24(2)25(3,4)30-26(29-24)19-14-16-20(17-15-19)28-22-13-9-8-12-21(22)27-23(28)18-10-6-5-7-11-18;20-15-10-12-16(13-11-15)22-18-9-5-4-8-17(18)21-19(22)14-6-2-1-3-7-14/h1-22H;5-17H,1-4H3;1-13H.
What are the key properties of 1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 1192.08 g/mol, XLogP of 19.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-phenylbenzimidazole;1-(4-phenanthren-9-ylphenyl)-2-phenylbenzimidazole;2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 157477374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).