2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile

C56H32N6 — CID 146739965

IUPAC2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C56H32N6/c1-58-52-53(59-44-26-10-2-18-35(44)36-19-3-11-27-45(36)59)43(34-57)54(60-46-28-12-4-20-37(46)38-21-5-13-29-47(38)60)56(62-50-32-16-8-24-41(50)42-25-9-17-33-51(42)62)55(52)61-48-30-14-6-22-39(48)40-23-7-15-31-49(40)61/h2-33H
InChIKeyRKILOTYISVVJAD-UHFFFAOYSA-N
MW788.91 g/mol
LogP14.50
Rot. Bonds4

About 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile

2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile (PubChem CID 146739965) has the molecular formula C56H32N6 and a molecular weight of 788.91 g/mol. Its IUPAC name is 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile.

Molecular Properties

Compound Name2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
PubChem CID146739965
Molecular FormulaC56H32N6
Molecular Weight788.91 g/mol
Exact Mass788.27
IUPAC Name2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C56H32N6/c1-58-52-53(59-44-26-10-2-18-35(44)36-19-3-11-27-45(36)59)43(34-57)54(60-46-28-12-4-20-37(46)38-21-5-13-29-47(38)60)56(62-50-32-16-8-24-41(50)42-25-9-17-33-51(42)62)55(52)61-48-30-14-6-22-39(48)40-23-7-15-31-49(40)61/h2-33H
InChIKeyRKILOTYISVVJAD-UHFFFAOYSA-N
XLogP14.50
TPSA47.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.91
LogP ≤ 514.50
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

2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
CID 162486153
2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 162486195
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 162486149
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile
CID 162506202
2-([1]benzofuro[3,2-b]carbazol-11-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680200
2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680149
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680165
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile
CID 164971729
1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile
CID 166569820
2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 163788156
2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile
CID 156680222
9-(3-carbazol-9-ylphenyl)carbazole;9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazole;2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 160940541

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile?
The IUPAC name of 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile (CID 146739965) is 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile.
What is the SMILES notation for 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile?
The canonical SMILES for 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile?
The InChIKey is RKILOTYISVVJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N6/c1-58-52-53(59-44-26-10-2-18-35(44)36-19-3-11-27-45(36)59)43(34-57)54(60-46-28-12-4-20-37(46)38-21-5-13-29-47(38)60)56(62-50-32-16-8-24-41(50)42-25-9-17-33-51(42)62)55(52)61-48-30-14-6-22-39(48)40-23-7-15-31-49(40)61/h2-33H.
What are the key properties of 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile?
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile has a molecular weight of 788.91 g/mol, XLogP of 14.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 146739965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).