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

C80H60BBrN8O2 — CID 158092550

IUPAC2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[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(-n2c3ccccc3c3cc(-c4ccc5nc6n(-c7ccccc7)c7ccccc7n6c5c4)ccc32)cc1
InChIInChI=1S/C37H24N4.C24H24BNO2.C19H12BrN3/c1-3-11-27(12-4-1)39-32-16-8-7-15-29(32)30-23-25(20-22-33(30)39)26-19-21-31-36(24-26)41-35-18-10-9-17-34(35)40(37(41)38-31)28-13-5-2-6-14-28;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/h1-24H;5-16H,1-4H3;1-12H
InChIKeyFOGZCRKCFFWZDC-UHFFFAOYSA-N
MW1256.13 g/mol
LogP19.47
Rot. Bonds6

About 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[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;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 158092550) has the molecular formula C80H60BBrN8O2 and a molecular weight of 1256.13 g/mol. Its IUPAC name is 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[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;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID158092550
Molecular FormulaC80H60BBrN8O2
Molecular Weight1256.13 g/mol
Exact Mass1254.41
IUPAC Name2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[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(-n2c3ccccc3c3cc(-c4ccc5nc6n(-c7ccccc7)c7ccccc7n6c5c4)ccc32)cc1
InChIInChI=1S/C37H24N4.C24H24BNO2.C19H12BrN3/c1-3-11-27(12-4-1)39-32-16-8-7-15-29(32)30-23-25(20-22-33(30)39)26-19-21-31-36(24-26)41-35-18-10-9-17-34(35)40(37(41)38-31)28-13-5-2-6-14-28;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/h1-24H;5-16H,1-4H3;1-12H
InChIKeyFOGZCRKCFFWZDC-UHFFFAOYSA-N
XLogP19.47
TPSA72.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001256.13
LogP ≤ 519.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[3-Methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 118243458
1-[[3-(Benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole
CID 123247654
5-Methyl-2-[3-[3-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 123271128
5-Methyl-2-[6-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 123956618
5-[3-[3-[6-[3-[3-[4-[6-(3,5-Diphenylphenyl)benzimidazolo[1,2-a]benzimidazol-1-yl]phenyl]-5-phenylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]phenyl]-5-phenylphenyl]-3,8-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 126497254
5-[3-[4-[6-[3-[3-[3-[6-(3,5-Diphenylphenyl)benzimidazolo[1,2-a]benzimidazol-1-yl]phenyl]-5-phenylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]phenyl]-5-phenylphenyl]-3,8-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 137386257
5-Phenyl-2-(9-phenylcarbazol-3-yl)-7-[9-phenyl-6-[5-(3-phenylphenyl)benzimidazolo[1,2-a]benzimidazol-2-yl]carbazol-1-yl]benzimidazolo[1,2-a]benzimidazole
CID 137390774
17-[6-[3-(Benzimidazolo[1,2-a]benzimidazol-5-yl)-5-bromophenyl]benzimidazolo[1,2-a]benzimidazol-3-yl]-9-[4-(4-bromophenyl)phenyl]-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
CID 139480039
5-[2-(5-Phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazol-5-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 140947966
2-(4,5-Diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 140947996
5-(9-Phenylcarbazol-3-yl)-2-[5-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140948008
2-[5-(9-Phenylcarbazol-1-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 140948069

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[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;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 158092550) is 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[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;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[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;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[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(-n2c3ccccc3c3cc(-c4ccc5nc6n(-c7ccccc7)c7ccccc7n6c5c4)ccc32)cc1.
What is the InChIKey of 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is FOGZCRKCFFWZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N4.C24H24BNO2.C19H12BrN3/c1-3-11-27(12-4-1)39-32-16-8-7-15-29(32)30-23-25(20-22-33(30)39)26-19-21-31-36(24-26)41-35-18-10-9-17-34(35)40(37(41)38-31)28-13-5-2-6-14-28;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/h1-24H;5-16H,1-4H3;1-12H.
What are the key properties of 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[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;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 1256.13 g/mol, XLogP of 19.47, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 158092550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).