2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C74H56BBrN8O2 — CID 169428587

IUPAC2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESBrc1ccc2nc3n(-c4ccccc4)c4ccccc4n3c2c1.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)OC1(C)C.c1ccc(-n2c3ccccc3n3c4cc(-c5ccc6[nH]c7ccccc7c6c5)ccc4nc23)cc1
InChIInChI=1S/C31H20N4.C24H24BNO2.C19H12BrN3/c1-2-8-22(9-3-1)34-28-12-6-7-13-29(28)35-30-19-21(15-17-27(30)33-31(34)35)20-14-16-26-24(18-20)23-10-4-5-11-25(23)32-26;1-23(2)24(3,4)28-25(27-23)17-14-15-22-20(16-17)19-12-8-9-13-21(19)26(22)18-10-6-5-7-11-18;20-13-10-11-15-18(12-13)23-17-9-5-4-8-16(17)22(19(23)21-15)14-6-2-1-3-7-14/h1-19,32H;5-16H,1-4H3;1-12H
InChIKeyPTQVCKLUDUEEKN-UHFFFAOYSA-N
MW1180.03 g/mol
LogP18.01
Rot. Bonds5

About 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 169428587) has the molecular formula C74H56BBrN8O2 and a molecular weight of 1180.03 g/mol. Its IUPAC name is 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID169428587
Molecular FormulaC74H56BBrN8O2
Molecular Weight1180.03 g/mol
Exact Mass1178.38
IUPAC Name2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESBrc1ccc2nc3n(-c4ccccc4)c4ccccc4n3c2c1.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)OC1(C)C.c1ccc(-n2c3ccccc3n3c4cc(-c5ccc6[nH]c7ccccc7c6c5)ccc4nc23)cc1
InChIInChI=1S/C31H20N4.C24H24BNO2.C19H12BrN3/c1-2-8-22(9-3-1)34-28-12-6-7-13-29(28)35-30-19-21(15-17-27(30)33-31(34)35)20-14-16-26-24(18-20)23-10-4-5-11-25(23)32-26;1-23(2)24(3,4)28-25(27-23)17-14-15-22-20(16-17)19-12-8-9-13-21(19)26(22)18-10-6-5-7-11-18;20-13-10-11-15-18(12-13)23-17-9-5-4-8-16(17)22(19(23)21-15)14-6-2-1-3-7-14/h1-19,32H;5-16H,1-4H3;1-12H
InChIKeyPTQVCKLUDUEEKN-UHFFFAOYSA-N
XLogP18.01
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.03
LogP ≤ 518.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 169428587) is 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is Brc1ccc2nc3n(-c4ccccc4)c4ccccc4n3c2c1.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)OC1(C)C.c1ccc(-n2c3ccccc3n3c4cc(-c5ccc6[nH]c7ccccc7c6c5)ccc4nc23)cc1.
What is the InChIKey of 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is PTQVCKLUDUEEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N4.C24H24BNO2.C19H12BrN3/c1-2-8-22(9-3-1)34-28-12-6-7-13-29(28)35-30-19-21(15-17-27(30)33-31(34)35)20-14-16-26-24(18-20)23-10-4-5-11-25(23)32-26;1-23(2)24(3,4)28-25(27-23)17-14-15-22-20(16-17)19-12-8-9-13-21(19)26(22)18-10-6-5-7-11-18;20-13-10-11-15-18(12-13)23-17-9-5-4-8-16(17)22(19(23)21-15)14-6-2-1-3-7-14/h1-19,32H;5-16H,1-4H3;1-12H.
What are the key properties of 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 1180.03 g/mol, XLogP of 18.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;2-(9H-carbazol-3-yl)-6-phenylbenzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 169428587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).