3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile

C33H18N6 — CID 140854423

IUPAC3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-n2c3ccccc3c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc32)c1
InChIInChI=1S/C33H18N6/c1-35-22-16-21(20-34)17-24(18-22)37-28-10-4-2-8-25(28)26-19-23(14-15-29(26)37)38-31-12-6-7-13-32(31)39-30-11-5-3-9-27(30)36-33(38)39/h2-19H
InChIKeyAKSUTXMLRYEJSI-UHFFFAOYSA-N
MW498.55 g/mol
LogP7.95
Rot. Bonds2

About 3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile

3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile (PubChem CID 140854423) has the molecular formula C33H18N6 and a molecular weight of 498.55 g/mol. Its IUPAC name is 3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile
PubChem CID140854423
Molecular FormulaC33H18N6
Molecular Weight498.55 g/mol
Exact Mass498.16
IUPAC Name3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-n2c3ccccc3c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc32)c1
InChIInChI=1S/C33H18N6/c1-35-22-16-21(20-34)17-24(18-22)37-28-10-4-2-8-25(28)26-19-23(14-15-29(26)37)38-31-12-6-7-13-32(31)39-30-11-5-3-9-27(30)36-33(38)39/h2-19H
InChIKeyAKSUTXMLRYEJSI-UHFFFAOYSA-N
XLogP7.95
TPSA55.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane
CID 145162378
3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile
CID 166504120
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
3-(2-carbazol-9-ylcarbazol-9-yl)-5-[3-isocyano-5-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(2-carbazol-9-yl-6-isocyanocarbazol-9-yl)-5-(3-carbazol-9-yl-5-isocyanophenyl)benzonitrile;9-[9-[3-(3-carbazol-9-yl-5-isocyanophenyl)-5-cyanophenyl]carbazol-2-yl]carbazole-3-carbonitrile;9-[9-[3-(3-carbazol-9-ylphenyl)-5-cyanophenyl]carbazol-2-yl]carbazole-3-carbonitrile
CID 159502999
3-(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)benzonitrile
CID 122546141
3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 158377792
3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140852986
5-[9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 174283099
5-[9-(9,9'-spirobi[fluorene]-3-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 174282892
11-(benzimidazolo[1,2-a]benzimidazol-5-yl)tetraphenylene-2-carbonitrile
CID 140920414

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile?
The IUPAC name of 3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile (CID 140854423) is 3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-n2c3ccccc3c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc32)c1.
What is the InChIKey of 3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile?
The InChIKey is AKSUTXMLRYEJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N6/c1-35-22-16-21(20-34)17-24(18-22)37-28-10-4-2-8-25(28)26-19-23(14-15-29(26)37)38-31-12-6-7-13-32(31)39-30-11-5-3-9-27(30)36-33(38)39/h2-19H.
What are the key properties of 3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile?
3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile has a molecular weight of 498.55 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 140854423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).