1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C68H57BBr2N6O2 — CID 157075026

IUPAC1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESBrc1ccc2c(Br)cccc2c1.Cn1c(-c2ccc(-c3ccc4c(-c5ccc(-c6nc7ccccc7n6C)cc5)cccc4c3)cc2)nc2ccccc21.Cn1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2ccccc21
InChIInChI=1S/C38H28N4.C20H23BN2O2.C10H6Br2/c1-41-35-12-5-3-10-33(35)39-37(41)27-18-14-25(15-19-27)29-22-23-32-30(24-29)8-7-9-31(32)26-16-20-28(21-17-26)38-40-34-11-4-6-13-36(34)42(38)2;1-19(2)20(3,4)25-21(24-19)15-12-10-14(11-13-15)18-22-16-8-6-7-9-17(16)23(18)5;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h3-24H,1-2H3;6-13H,1-5H3;1-6H
InChIKeyACWIXIMHLJQDDN-UHFFFAOYSA-N
MW1160.86 g/mol
LogP17.19
Rot. Bonds6

About 1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 157075026) has the molecular formula C68H57BBr2N6O2 and a molecular weight of 1160.86 g/mol. Its IUPAC name is 1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID157075026
Molecular FormulaC68H57BBr2N6O2
Molecular Weight1160.86 g/mol
Exact Mass1158.30
IUPAC Name1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESBrc1ccc2c(Br)cccc2c1.Cn1c(-c2ccc(-c3ccc4c(-c5ccc(-c6nc7ccccc7n6C)cc5)cccc4c3)cc2)nc2ccccc21.Cn1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2ccccc21
InChIInChI=1S/C38H28N4.C20H23BN2O2.C10H6Br2/c1-41-35-12-5-3-10-33(35)39-37(41)27-18-14-25(15-19-27)29-22-23-32-30(24-29)8-7-9-31(32)26-16-20-28(21-17-26)38-40-34-11-4-6-13-36(34)42(38)2;1-19(2)20(3,4)25-21(24-19)15-12-10-14(11-13-15)18-22-16-8-6-7-9-17(16)23(18)5;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h3-24H,1-2H3;6-13H,1-5H3;1-6H
InChIKeyACWIXIMHLJQDDN-UHFFFAOYSA-N
XLogP17.19
TPSA71.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.86
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole with MolForge

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Related Compounds

CID 134958341
CID 134958341
1,4-[Bis(2-methylbenzimidazol-1-yl)methyl]benzene, (4-bromobenzacetoxime)2
CID 139145637
2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
CID 175683915
2-(4-Bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
CID 176516585
2-[4-(10-Bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole
CID 44248024
5,10-Dibromo-2-(9-ethylcarbazol-3-yl)-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole
CID 57667625
2-[4-[10-Bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole
CID 58251623
2-[4-(12-Bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole
CID 58454099
2-(3-(10-bromoanthracen-9-yl)phenyl)-1-phenyl-1H-benzo[d]imidazole
CID 58876089
1-Phenyl-2-[3-[10-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]benzimidazole
CID 58876205
2-(10-Bromoanthracen-9-yl)-1-phenylbenzimidazole
CID 58894766
2-[6-(10-Bromoanthracen-9-yl)naphthalen-2-yl]-1-phenylbenzimidazole
CID 58894969

Frequently Asked Questions

What is the IUPAC name of 1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of 1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 157075026) is 1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is Brc1ccc2c(Br)cccc2c1.Cn1c(-c2ccc(-c3ccc4c(-c5ccc(-c6nc7ccccc7n6C)cc5)cccc4c3)cc2)nc2ccccc21.Cn1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2ccccc21.
What is the InChIKey of 1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is ACWIXIMHLJQDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4.C20H23BN2O2.C10H6Br2/c1-41-35-12-5-3-10-33(35)39-37(41)27-18-14-25(15-19-27)29-22-23-32-30(24-29)8-7-9-31(32)26-16-20-28(21-17-26)38-40-34-11-4-6-13-36(34)42(38)2;1-19(2)20(3,4)25-21(24-19)15-12-10-14(11-13-15)18-22-16-8-6-7-9-17(16)23(18)5;11-8-4-5-9-7(6-8)2-1-3-10(9)12/h3-24H,1-2H3;6-13H,1-5H3;1-6H.
What are the key properties of 1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 1160.86 g/mol, XLogP of 17.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 157075026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).