9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile

C36H20N6O — CID 140906288

IUPAC9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccc(Oc3cccc(-n4c5ccccc5c5cc(C#N)ccc54)n3)cc1n2-c1ccccn1
InChIInChI=1S/C36H20N6O/c1-38-24-13-17-32-29(20-24)27-15-14-25(21-33(27)42(32)34-9-4-5-18-39-34)43-36-11-6-10-35(40-36)41-30-8-3-2-7-26(30)28-19-23(22-37)12-16-31(28)41/h2-21H
InChIKeyQLKFFXNNSCAALX-UHFFFAOYSA-N
MW552.60 g/mol
LogP8.89
Rot. Bonds4

About 9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile

9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile (PubChem CID 140906288) has the molecular formula C36H20N6O and a molecular weight of 552.60 g/mol. Its IUPAC name is 9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile
PubChem CID140906288
Molecular FormulaC36H20N6O
Molecular Weight552.60 g/mol
Exact Mass552.17
IUPAC Name9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccc(Oc3cccc(-n4c5ccccc5c5cc(C#N)ccc54)n3)cc1n2-c1ccccn1
InChIInChI=1S/C36H20N6O/c1-38-24-13-17-32-29(20-24)27-15-14-25(21-33(27)42(32)34-9-4-5-18-39-34)43-36-11-6-10-35(40-36)41-30-8-3-2-7-26(30)28-19-23(22-37)12-16-31(28)41/h2-21H
InChIKeyQLKFFXNNSCAALX-UHFFFAOYSA-N
XLogP8.89
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(6-carbazol-9-yl-2-pyridinyl)carbazole-3,6-dicarbonitrile;9-[6-(3-isocyanocarbazol-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 158309650
3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile
CID 153421564
2-[(6-carbazol-9-yl-2-pyridinyl)oxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
CID 140906232
9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 140822672
9-(6-carbazol-9-yl-2-pyridinyl)carbazole-3,6-dicarbonitrile
CID 118650226
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
CID 155636000
9-(4-tert-butyl-2-pyridinyl)-7-(3-pyridin-2-ylphenoxy)carbazole-3-carbonitrile
CID 155635938
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]-3-pyridinyl]carbazole-3-carbonitrile
CID 153455486
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155622974

Frequently Asked Questions

What is the IUPAC name of 9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile (CID 140906288) is 9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccc(Oc3cccc(-n4c5ccccc5c5cc(C#N)ccc54)n3)cc1n2-c1ccccn1.
What is the InChIKey of 9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile?
The InChIKey is QLKFFXNNSCAALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N6O/c1-38-24-13-17-32-29(20-24)27-15-14-25(21-33(27)42(32)34-9-4-5-18-39-34)43-36-11-6-10-35(40-36)41-30-8-3-2-7-26(30)28-19-23(22-37)12-16-31(28)41/h2-21H.
What are the key properties of 9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile?
9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile has a molecular weight of 552.60 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140906288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).