3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile

C27H20N4 — CID 59702645

IUPAC3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(C(C)(C)c3ccc(-c4cccc(C#N)c4)cn3)nc2)c1
InChIInChI=1S/C27H20N4/c1-27(2,25-12-10-22(17-30-25)20-7-4-6-19(14-20)16-28)26-13-11-23(18-31-26)21-8-5-9-24(15-21)29-3/h4-15,17-18H,1-2H3
InChIKeyRWEULKOLRXCMNQ-UHFFFAOYSA-N
MW400.49 g/mol
LogP6.56
Rot. Bonds4

About 3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile

3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile (PubChem CID 59702645) has the molecular formula C27H20N4 and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile
PubChem CID59702645
Molecular FormulaC27H20N4
Molecular Weight400.49 g/mol
Exact Mass400.17
IUPAC Name3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(C(C)(C)c3ccc(-c4cccc(C#N)c4)cn3)nc2)c1
InChIInChI=1S/C27H20N4/c1-27(2,25-12-10-22(17-30-25)20-7-4-6-19(14-20)16-28)26-13-11-23(18-31-26)21-8-5-9-24(15-21)29-3/h4-15,17-18H,1-2H3
InChIKeyRWEULKOLRXCMNQ-UHFFFAOYSA-N
XLogP6.56
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 140808030
4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061456
4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061564
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-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 169035918
3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035973
3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 140871952
3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 162500584
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile?
The IUPAC name of 3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile (CID 59702645) is 3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc(C(C)(C)c3ccc(-c4cccc(C#N)c4)cn3)nc2)c1.
What is the InChIKey of 3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile?
The InChIKey is RWEULKOLRXCMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4/c1-27(2,25-12-10-22(17-30-25)20-7-4-6-19(14-20)16-28)26-13-11-23(18-31-26)21-8-5-9-24(15-21)29-3/h4-15,17-18H,1-2H3.
What are the key properties of 3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile?
3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile has a molecular weight of 400.49 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 59702645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).