2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C72H54BBr3N4O2 — CID 158666434

IUPAC2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESBrc1c2ccccc2c(-c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)c2ccccc12.Brc1c2ccccc2c(Br)c2ccccc12.CC1(C)OB(c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C33H21BrN2.C25H25BN2O2.C14H8Br2/c34-32-27-17-6-4-15-25(27)31(26-16-5-7-18-28(26)32)22-11-10-12-23(21-22)33-35-29-19-8-9-20-30(29)36(33)24-13-2-1-3-14-24;1-24(2)25(3,4)30-26(29-24)19-12-10-11-18(17-19)23-27-21-15-8-9-16-22(21)28(23)20-13-6-5-7-14-20;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-21H;5-17H,1-4H3;1-8H
InChIKeyIDKKMUUWRCTTOP-UHFFFAOYSA-N
MW1257.77 g/mol
LogP19.94
Rot. Bonds6

About 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 158666434) has the molecular formula C72H54BBr3N4O2 and a molecular weight of 1257.77 g/mol. Its IUPAC name is 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID158666434
Molecular FormulaC72H54BBr3N4O2
Molecular Weight1257.77 g/mol
Exact Mass1254.19
IUPAC Name2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESBrc1c2ccccc2c(-c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)c2ccccc12.Brc1c2ccccc2c(Br)c2ccccc12.CC1(C)OB(c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C33H21BrN2.C25H25BN2O2.C14H8Br2/c34-32-27-17-6-4-15-25(27)31(26-16-5-7-18-28(26)32)22-11-10-12-23(21-22)33-35-29-19-8-9-20-30(29)36(33)24-13-2-1-3-14-24;1-24(2)25(3,4)30-26(29-24)19-12-10-11-18(17-19)23-27-21-15-8-9-16-22(21)28(23)20-13-6-5-7-14-20;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-21H;5-17H,1-4H3;1-8H
InChIKeyIDKKMUUWRCTTOP-UHFFFAOYSA-N
XLogP19.94
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.77
LogP ≤ 519.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 158666434) is 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is Brc1c2ccccc2c(-c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)c2ccccc12.Brc1c2ccccc2c(Br)c2ccccc12.CC1(C)OB(c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is IDKKMUUWRCTTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21BrN2.C25H25BN2O2.C14H8Br2/c34-32-27-17-6-4-15-25(27)31(26-16-5-7-18-28(26)32)22-11-10-12-23(21-22)33-35-29-19-8-9-20-30(29)36(33)24-13-2-1-3-14-24;1-24(2)25(3,4)30-26(29-24)19-12-10-11-18(17-19)23-27-21-15-8-9-16-22(21)28(23)20-13-6-5-7-14-20;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-21H;5-17H,1-4H3;1-8H.
What are the key properties of 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 1257.77 g/mol, XLogP of 19.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole;9,10-dibromoanthracene;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 158666434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).