5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole

C45H28Br2N8 — CID 161328914

IUPAC5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole
SMILESBrc1cccc(-n2c3ccccc3c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc32)c1.Brc1cccc(-n2c3ccccc3n3ncnc23)c1
InChIInChI=1S/C31H19BrN4.C14H9BrN4/c32-20-8-7-9-21(18-20)34-26-12-3-1-10-23(26)24-19-22(16-17-27(24)34)35-29-14-5-6-15-30(29)36-28-13-4-2-11-25(28)33-31(35)36;15-10-4-3-5-11(8-10)18-12-6-1-2-7-13(12)19-14(18)16-9-17-19/h1-19H;1-9H
InChIKeyVLDNVOUZYQGLHC-UHFFFAOYSA-N
MW840.58 g/mol
LogP11.73
Rot. Bonds3

About 5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole

5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole (PubChem CID 161328914) has the molecular formula C45H28Br2N8 and a molecular weight of 840.58 g/mol. Its IUPAC name is 5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole.

Molecular Properties

Compound Name5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole
PubChem CID161328914
Molecular FormulaC45H28Br2N8
Molecular Weight840.58 g/mol
Exact Mass838.08
IUPAC Name5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole
SMILESBrc1cccc(-n2c3ccccc3c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc32)c1.Brc1cccc(-n2c3ccccc3n3ncnc23)c1
InChIInChI=1S/C31H19BrN4.C14H9BrN4/c32-20-8-7-9-21(18-20)34-26-12-3-1-10-23(26)24-19-22(16-17-27(24)34)35-29-14-5-6-15-30(29)36-28-13-4-2-11-25(28)33-31(35)36;15-10-4-3-5-11(8-10)18-12-6-1-2-7-13(12)19-14(18)16-9-17-19/h1-19H;1-9H
InChIKeyVLDNVOUZYQGLHC-UHFFFAOYSA-N
XLogP11.73
TPSA62.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.58
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-carbazol-9-yl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 122546209
5-[9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 174283099
[3-[3,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]phenyl]-triphenylsilane
CID 171405556
2-bromo-5-(3-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 126759349
5-[3-[6-phenyl-2-(6-phenylindolo[2,3-b]indol-5-yl)indolo[2,3-b]indol-5-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 146631705
2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane
CID 145162378
10-[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]phenyl]-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,8,11,13,15-heptaene
CID 169077364
5-[9-(9,9'-spirobi[fluorene]-3-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 174282892
5-[9-[4-carbazol-9-yl-6-(2-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 146626433
12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene
CID 130450199
5-[3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-carbazol-9-ylphenoxy]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 169289282
20-(3-bromophenyl)-17-(16-carbazol-9-yl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-20-yl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
CID 172522364

Frequently Asked Questions

What is the IUPAC name of 5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole?
The IUPAC name of 5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole (CID 161328914) is 5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole.
What is the SMILES notation for 5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole?
The canonical SMILES for 5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole is Brc1cccc(-n2c3ccccc3c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc32)c1.Brc1cccc(-n2c3ccccc3n3ncnc23)c1.
What is the InChIKey of 5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole?
The InChIKey is VLDNVOUZYQGLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrN4.C14H9BrN4/c32-20-8-7-9-21(18-20)34-26-12-3-1-10-23(26)24-19-22(16-17-27(24)34)35-29-14-5-6-15-30(29)36-28-13-4-2-11-25(28)33-31(35)36;15-10-4-3-5-11(8-10)18-12-6-1-2-7-13(12)19-14(18)16-9-17-19/h1-19H;1-9H.
What are the key properties of 5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole?
5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole has a molecular weight of 840.58 g/mol, XLogP of 11.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(3-bromophenyl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole;4-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]benzimidazole is sourced from PubChem (CID 161328914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).