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

C68H57BBr2N6O2 — CID 158665328

IUPAC1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESBrc1cccc2c(Br)cccc12.Cn1c(-c2ccc(-c3cccc4c(-c5ccc(-c6nc7ccccc7n6C)cc5)cccc34)cc2)nc2ccccc21.Cn1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2ccccc21
InChIInChI=1S/C38H28N4.C20H23BN2O2.C10H6Br2/c1-41-35-15-5-3-13-33(35)39-37(41)27-21-17-25(18-22-27)29-9-7-12-32-30(10-8-11-31(29)32)26-19-23-28(24-20-26)38-40-34-14-4-6-16-36(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;11-9-5-1-3-7-8(9)4-2-6-10(7)12/h3-24H,1-2H3;6-13H,1-5H3;1-6H
InChIKeyIDGVLHALVFYCMB-UHFFFAOYSA-N
MW1160.86 g/mol
LogP17.19
Rot. Bonds6

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

1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 158665328) has the molecular formula C68H57BBr2N6O2 and a molecular weight of 1160.86 g/mol. Its IUPAC name is 1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID158665328
Molecular FormulaC68H57BBr2N6O2
Molecular Weight1160.86 g/mol
Exact Mass1158.30
IUPAC Name1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESBrc1cccc2c(Br)cccc12.Cn1c(-c2ccc(-c3cccc4c(-c5ccc(-c6nc7ccccc7n6C)cc5)cccc34)cc2)nc2ccccc21.Cn1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2ccccc21
InChIInChI=1S/C38H28N4.C20H23BN2O2.C10H6Br2/c1-41-35-15-5-3-13-33(35)39-37(41)27-21-17-25(18-22-27)29-9-7-12-32-30(10-8-11-31(29)32)26-19-23-28(24-20-26)38-40-34-14-4-6-16-36(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;11-9-5-1-3-7-8(9)4-2-6-10(7)12/h3-24H,1-2H3;6-13H,1-5H3;1-6H
InChIKeyIDGVLHALVFYCMB-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'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of 1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 158665328) is 1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-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 1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is Brc1cccc2c(Br)cccc12.Cn1c(-c2ccc(-c3cccc4c(-c5ccc(-c6nc7ccccc7n6C)cc5)cccc34)cc2)nc2ccccc21.Cn1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc2ccccc21.
What is the InChIKey of 1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is IDGVLHALVFYCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4.C20H23BN2O2.C10H6Br2/c1-41-35-15-5-3-13-33(35)39-37(41)27-21-17-25(18-22-27)29-9-7-12-32-30(10-8-11-31(29)32)26-19-23-28(24-20-26)38-40-34-14-4-6-16-36(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;11-9-5-1-3-7-8(9)4-2-6-10(7)12/h3-24H,1-2H3;6-13H,1-5H3;1-6H.
What are the key properties of 1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-yl]phenyl]benzimidazole;1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-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 1,5-dibromonaphthalene;1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-1-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 158665328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).