2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline

C58H46BBrN6O2 — CID 159535692

IUPAC2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
SMILESBrc1nc2ccccc2n1-c1ccccc1.CC1(C)OB(c2cc3cccnc3c3ccccc23)OC1(C)C.c1ccc(-n2c(-c3cc4cccnc4c4ccccc34)nc3ccccc32)cc1
InChIInChI=1S/C26H17N3.C19H20BNO2.C13H9BrN2/c1-2-10-19(11-3-1)29-24-15-7-6-14-23(24)28-26(29)22-17-18-9-8-16-27-25(18)21-13-5-4-12-20(21)22;1-18(2)19(3,4)23-20(22-18)16-12-13-8-7-11-21-17(13)15-10-6-5-9-14(15)16;14-13-15-11-8-4-5-9-12(11)16(13)10-6-2-1-3-7-10/h1-17H;5-12H,1-4H3;1-9H
InChIKeyMDOAGMSFAPGWNI-UHFFFAOYSA-N
MW949.76 g/mol
LogP13.87
Rot. Bonds4

About 2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline

2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline (PubChem CID 159535692) has the molecular formula C58H46BBrN6O2 and a molecular weight of 949.76 g/mol. Its IUPAC name is 2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline.

Molecular Properties

Compound Name2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
PubChem CID159535692
Molecular FormulaC58H46BBrN6O2
Molecular Weight949.76 g/mol
Exact Mass948.30
IUPAC Name2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
SMILESBrc1nc2ccccc2n1-c1ccccc1.CC1(C)OB(c2cc3cccnc3c3ccccc23)OC1(C)C.c1ccc(-n2c(-c3cc4cccnc4c4ccccc34)nc3ccccc32)cc1
InChIInChI=1S/C26H17N3.C19H20BNO2.C13H9BrN2/c1-2-10-19(11-3-1)29-24-15-7-6-14-23(24)28-26(29)22-17-18-9-8-16-27-25(18)21-13-5-4-12-20(21)22;1-18(2)19(3,4)23-20(22-18)16-12-13-8-7-11-21-17(13)15-10-6-5-9-14(15)16;14-13-15-11-8-4-5-9-12(11)16(13)10-6-2-1-3-7-10/h1-17H;5-12H,1-4H3;1-9H
InChIKeyMDOAGMSFAPGWNI-UHFFFAOYSA-N
XLogP13.87
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.76
LogP ≤ 513.87
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

6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
CID 162125390
6-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]benzo[h]quinoline
CID 146976715
6-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]benzo[h]quinoline
CID 155792535
8-(1-phenylbenzimidazol-2-yl)quinoline
CID 23527786
2-bromo-1-phenylbenzimidazole
CID 84810012
5-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-8-ol
CID 136502698
7-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]quinolin-8-ol
CID 136502697
5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole
CID 67094792
9-(4-bromophenyl)carbazole;3-(4-carbazol-9-ylphenyl)pyreno[1,2-b]pyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine
CID 159744532
3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 161262634
1-phenyl-2-[4-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzimidazole
CID 129257071
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline?
The IUPAC name of 2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline (CID 159535692) is 2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline.
What is the SMILES notation for 2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline?
The canonical SMILES for 2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline is Brc1nc2ccccc2n1-c1ccccc1.CC1(C)OB(c2cc3cccnc3c3ccccc23)OC1(C)C.c1ccc(-n2c(-c3cc4cccnc4c4ccccc34)nc3ccccc32)cc1.
What is the InChIKey of 2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline?
The InChIKey is MDOAGMSFAPGWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3.C19H20BNO2.C13H9BrN2/c1-2-10-19(11-3-1)29-24-15-7-6-14-23(24)28-26(29)22-17-18-9-8-16-27-25(18)21-13-5-4-12-20(21)22;1-18(2)19(3,4)23-20(22-18)16-12-13-8-7-11-21-17(13)15-10-6-5-9-14(15)16;14-13-15-11-8-4-5-9-12(11)16(13)10-6-2-1-3-7-10/h1-17H;5-12H,1-4H3;1-9H.
What are the key properties of 2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline?
2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline has a molecular weight of 949.76 g/mol, XLogP of 13.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylbenzimidazole;6-(1-phenylbenzimidazol-2-yl)benzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline is sourced from PubChem (CID 159535692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).