2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane

C59H39N9 — CID 145162378

IUPAC2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane
SMILESCC.N#Cc1c(-n2c3ccccc3c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc32)cccc1-n1c2ccccc2c2cc(-n3c4ccccc4n4c5ccccc5nc34)ccc21
InChIInChI=1S/C57H33N9.C2H6/c58-34-41-46(63-44-18-5-1-14-37(44)39-32-35(28-30-48(39)63)61-52-22-9-11-24-54(52)65-50-20-7-3-16-42(50)59-56(61)65)26-13-27-47(41)64-45-19-6-2-15-38(45)40-33-36(29-31-49(40)64)62-53-23-10-12-25-55(53)66-51-21-8-4-17-43(51)60-57(62)66;1-2/h1-33H;1-2H3
InChIKeyKCAXRLQRPTWTOA-UHFFFAOYSA-N
MW874.02 g/mol
LogP14.27
Rot. Bonds4

About 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane

2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane (PubChem CID 145162378) has the molecular formula C59H39N9 and a molecular weight of 874.02 g/mol. Its IUPAC name is 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane.

Molecular Properties

Compound Name2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane
PubChem CID145162378
Molecular FormulaC59H39N9
Molecular Weight874.02 g/mol
Exact Mass873.33
IUPAC Name2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane
SMILESCC.N#Cc1c(-n2c3ccccc3c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc32)cccc1-n1c2ccccc2c2cc(-n3c4ccccc4n4c5ccccc5nc34)ccc21
InChIInChI=1S/C57H33N9.C2H6/c58-34-41-46(63-44-18-5-1-14-37(44)39-32-35(28-30-48(39)63)61-52-22-9-11-24-54(52)65-50-20-7-3-16-42(50)59-56(61)65)26-13-27-47(41)64-45-19-6-2-15-38(45)40-33-36(29-31-49(40)64)62-53-23-10-12-25-55(53)66-51-21-8-4-17-43(51)60-57(62)66;1-2/h1-33H;1-2H3
InChIKeyKCAXRLQRPTWTOA-UHFFFAOYSA-N
XLogP14.27
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.02
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene
CID 145162383
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
17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-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-4-carbonitrile
CID 122546214
2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-ylbenzonitrile;2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-iodobenzonitrile;9H-carbazole
CID 159823303
3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile
CID 140854423
9-[8-(1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaen-17-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 122546258
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
5-[2-[2-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-4-pyridinyl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 146626082
[3-[3,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]phenyl]-triphenylsilane
CID 171405556
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
5-[9-(9,9'-spirobi[fluorene]-3-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 174282892

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane?
The IUPAC name of 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane (CID 145162378) is 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane.
What is the SMILES notation for 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane?
The canonical SMILES for 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane is CC.N#Cc1c(-n2c3ccccc3c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc32)cccc1-n1c2ccccc2c2cc(-n3c4ccccc4n4c5ccccc5nc34)ccc21.
What is the InChIKey of 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane?
The InChIKey is KCAXRLQRPTWTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N9.C2H6/c58-34-41-46(63-44-18-5-1-14-37(44)39-32-35(28-30-48(39)63)61-52-22-9-11-24-54(52)65-50-20-7-3-16-42(50)59-56(61)65)26-13-27-47(41)64-45-19-6-2-15-38(45)40-33-36(29-31-49(40)64)62-53-23-10-12-25-55(53)66-51-21-8-4-17-43(51)60-57(62)66;1-2/h1-33H;1-2H3.
What are the key properties of 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane?
2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane has a molecular weight of 874.02 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane is sourced from PubChem (CID 145162378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).