3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile

C30H17N5O — CID 153421564

IUPAC3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccc(-c3cc(C#N)cc(Oc4ccccn4)c3)cc1n2-c1ccccn1
InChIInChI=1S/C30H17N5O/c1-32-23-9-11-27-26(18-23)25-10-8-21(17-28(25)35(27)29-6-2-4-12-33-29)22-14-20(19-31)15-24(16-22)36-30-7-3-5-13-34-30/h2-18H
InChIKeyKZQMOLXEWBMSKX-UHFFFAOYSA-N
MW463.50 g/mol
LogP7.46
Rot. Bonds4

About 3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile

3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile (PubChem CID 153421564) has the molecular formula C30H17N5O and a molecular weight of 463.50 g/mol. Its IUPAC name is 3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile.

Molecular Properties

Compound Name3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile
PubChem CID153421564
Molecular FormulaC30H17N5O
Molecular Weight463.50 g/mol
Exact Mass463.14
IUPAC Name3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccc(-c3cc(C#N)cc(Oc4ccccn4)c3)cc1n2-c1ccccn1
InChIInChI=1S/C30H17N5O/c1-32-23-9-11-27-26(18-23)25-10-8-21(17-28(25)35(27)29-6-2-4-12-33-29)22-14-20(19-31)15-24(16-22)36-30-7-3-5-13-34-30/h2-18H
InChIKeyKZQMOLXEWBMSKX-UHFFFAOYSA-N
XLogP7.46
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 57.46
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

9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile
CID 140906288
6-fluoro-9-(5-fluoro-2-pyridinyl)-2-(3-fluoro-5-pyridin-2-yloxyphenyl)carbazole
CID 153421813
3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 140760373
9-(4-propan-2-yl-2-pyridinyl)-2-(3-pyridin-2-yloxyphenyl)carbazole
CID 153421041
2-[3-[(4-methoxy-2-pyridinyl)oxy]phenyl]-9-pyridin-2-ylcarbazole
CID 153421155
6-tert-butyl-9-(5-tert-butyl-2-pyridinyl)-2-(3-pyridin-2-yloxyphenyl)carbazole
CID 153421247
2-(3,5-diphenylphenyl)-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;3-[6-[4-[7-(3-isocyano-5-phenylphenyl)-9-phenylcarbazol-3-yl]phenyl]-9-phenylcarbazol-2-yl]-5-phenylbenzonitrile
CID 157208195
9-(3,4-dideuterio-2-pyridinyl)-2-(3-pyridin-2-yloxyphenyl)carbazole
CID 153421326
9-(6-carbazol-9-yl-2-pyridinyl)carbazole-3,6-dicarbonitrile;9-[6-(3-isocyanocarbazol-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 158309650
6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9,10-dipyridin-2-ylanthracen-2-yl]-9-phenylcarbazole-3-carbonitrile
CID 123176702
2-[3-[(5-tert-butyl-2-pyridinyl)oxy]phenyl]-9-pyridin-2-ylcarbazole
CID 153421793
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

Frequently Asked Questions

What is the IUPAC name of 3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile?
The IUPAC name of 3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile (CID 153421564) is 3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile.
What is the SMILES notation for 3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile?
The canonical SMILES for 3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccc(-c3cc(C#N)cc(Oc4ccccn4)c3)cc1n2-c1ccccn1.
What is the InChIKey of 3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile?
The InChIKey is KZQMOLXEWBMSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N5O/c1-32-23-9-11-27-26(18-23)25-10-8-21(17-28(25)35(27)29-6-2-4-12-33-29)22-14-20(19-31)15-24(16-22)36-30-7-3-5-13-34-30/h2-18H.
What are the key properties of 3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile?
3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile has a molecular weight of 463.50 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)-5-pyridin-2-yloxybenzonitrile is sourced from PubChem (CID 153421564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).