3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile

C44H24N6 — CID 140808030

IUPAC3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8ccc(-c9cccc(C#N)c9)nc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C44H24N6/c1-46-36-10-4-9-35(25-36)40-22-18-31-14-13-30-17-21-39(49-43(30)44(31)50-40)34-8-3-7-33(24-34)38-20-16-29-12-11-28-15-19-37(47-41(28)42(29)48-38)32-6-2-5-27(23-32)26-45/h2-25H
InChIKeyLODGJYIWHIAXIJ-UHFFFAOYSA-N
MW636.72 g/mol
LogP10.97
Rot. Bonds4

About 3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile

3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile (PubChem CID 140808030) has the molecular formula C44H24N6 and a molecular weight of 636.72 g/mol. Its IUPAC name is 3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
PubChem CID140808030
Molecular FormulaC44H24N6
Molecular Weight636.72 g/mol
Exact Mass636.21
IUPAC Name3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8ccc(-c9cccc(C#N)c9)nc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C44H24N6/c1-46-36-10-4-9-35(25-36)40-22-18-31-14-13-30-17-21-39(49-43(30)44(31)50-40)34-8-3-7-33(24-34)38-20-16-29-12-11-28-15-19-37(47-41(28)42(29)48-38)32-6-2-5-27(23-32)26-45/h2-25H
InChIKeyLODGJYIWHIAXIJ-UHFFFAOYSA-N
XLogP10.97
TPSA79.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile
CID 59342319
ethane;3-isocyanobenzonitrile
CID 91199216
3-[4-(3-cyanophenyl)-6-(3-isocyanophenyl)-1,3,5-triazin-2-yl]benzonitrile;4-[4-(4-cyanophenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]benzonitrile;3-[4-(3-isocyanophenyl)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;4-[4-(4-isocyanophenyl)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 159052021
3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile
CID 59702645
3-[6-(4-cyanophenyl)-2-pyridinyl]benzonitrile
CID 10016570
3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile
CID 153458014
3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile
CID 123522922
3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 166908825
3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
CID 146266520
4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061564
4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061456
8-[4-(8-cyanodibenzofuran-2-yl)-6-(8-isocyanodibenzofuran-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-carbonitrile;8-[4-(8-cyanodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-carbonitrile;2-[7'-(3-isocyanophenyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[7'-(4-isocyanophenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;8-(1,10-phenanthrolin-2-yl)dibenzofuran-2-carbonitrile
CID 160693401

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile?
The IUPAC name of 3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile (CID 140808030) is 3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile.
What is the SMILES notation for 3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile?
The canonical SMILES for 3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8ccc(-c9cccc(C#N)c9)nc8c7n6)c5)nc4c3n2)c1.
What is the InChIKey of 3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile?
The InChIKey is LODGJYIWHIAXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6/c1-46-36-10-4-9-35(25-36)40-22-18-31-14-13-30-17-21-39(49-43(30)44(31)50-40)34-8-3-7-33(24-34)38-20-16-29-12-11-28-15-19-37(47-41(28)42(29)48-38)32-6-2-5-27(23-32)26-45/h2-25H.
What are the key properties of 3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile?
3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile has a molecular weight of 636.72 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile is sourced from PubChem (CID 140808030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).