2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

C37H18N6 — CID 11497616

IUPAC2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1nc2c3ccc(C#Cc4cccnc4)cc3c3cc(C#Cc4cccnc4)ccc3c2[nH]1
InChIInChI=1S/C37H18N6/c38-20-28-6-1-7-29(21-39)34(28)37-42-35-30-14-12-24(8-10-26-4-2-16-40-22-26)18-32(30)33-19-25(13-15-31(33)36(35)43-37)9-11-27-5-3-17-41-23-27/h1-7,12-19,22-23H,(H,42,43)
InChIKeyGJENJEWIAYJPEA-UHFFFAOYSA-N
MW546.59 g/mol
LogP6.87
Rot. Bonds1

About 2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 11497616) has the molecular formula C37H18N6 and a molecular weight of 546.59 g/mol. Its IUPAC name is 2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID11497616
Molecular FormulaC37H18N6
Molecular Weight546.59 g/mol
Exact Mass546.16
IUPAC Name2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1nc2c3ccc(C#Cc4cccnc4)cc3c3cc(C#Cc4cccnc4)ccc3c2[nH]1
InChIInChI=1S/C37H18N6/c38-20-28-6-1-7-29(21-39)34(28)37-42-35-30-14-12-24(8-10-26-4-2-16-40-22-26)18-32(30)33-19-25(13-15-31(33)36(35)43-37)9-11-27-5-3-17-41-23-27/h1-7,12-19,22-23H,(H,42,43)
InChIKeyGJENJEWIAYJPEA-UHFFFAOYSA-N
XLogP6.87
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile
CID 11682721
2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 11634802
2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 24827014
2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 24826905
3-(2-naphthalen-1-ylethynyl)pyridine
CID 18947806
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzonitrile
CID 46865047
3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
CID 67048219
3-[2-(3-methylphenyl)ethynyl]pyridine
CID 67047652
5-(2-pyridin-3-ylethynyl)-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
CID 53251102
2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole
CID 3122497
2-phenyl-1H-phenanthro[9,10-d]imidazole
CID 626372

Frequently Asked Questions

What is the IUPAC name of 2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 11497616) is 2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1nc2c3ccc(C#Cc4cccnc4)cc3c3cc(C#Cc4cccnc4)ccc3c2[nH]1.
What is the InChIKey of 2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is GJENJEWIAYJPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18N6/c38-20-28-6-1-7-29(21-39)34(28)37-42-35-30-14-12-24(8-10-26-4-2-16-40-22-26)18-32(30)33-19-25(13-15-31(33)36(35)43-37)9-11-27-5-3-17-41-23-27/h1-7,12-19,22-23H,(H,42,43).
What are the key properties of 2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 546.59 g/mol, XLogP of 6.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 11497616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).