2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile

C38H20N6 — CID 140769473

IUPAC2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1cccnc1-c1ccc(-c2cc3ccc4cc(-c5ccc(-c6ncccc6C#N)nc5)cc5ccc(c2)c3c45)cn1
InChIInChI=1S/C38H20N6/c1-40-32-5-3-15-42-38(32)34-13-11-29(22-44-34)31-18-25-8-6-23-16-30(17-24-7-9-26(19-31)36(25)35(23)24)28-10-12-33(43-21-28)37-27(20-39)4-2-14-41-37/h2-19,21-22H
InChIKeyMYNXUHFBEIZSQH-UHFFFAOYSA-N
MW560.62 g/mol
LogP9.25
Rot. Bonds4

About 2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile

2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 140769473) has the molecular formula C38H20N6 and a molecular weight of 560.62 g/mol. Its IUPAC name is 2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile
PubChem CID140769473
Molecular FormulaC38H20N6
Molecular Weight560.62 g/mol
Exact Mass560.17
IUPAC Name2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile
SMILES[C-]#[N+]c1cccnc1-c1ccc(-c2cc3ccc4cc(-c5ccc(-c6ncccc6C#N)nc5)cc5ccc(c2)c3c45)cn1
InChIInChI=1S/C38H20N6/c1-40-32-5-3-15-42-38(32)34-13-11-29(22-44-34)31-18-25-8-6-23-16-30(17-24-7-9-26(19-31)36(25)35(23)24)28-10-12-33(43-21-28)37-27(20-39)4-2-14-41-37/h2-19,21-22H
InChIKeyMYNXUHFBEIZSQH-UHFFFAOYSA-N
XLogP9.25
TPSA79.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 59.25
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'}

Analyze 2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-isocyano-4-(5-phenyl-2-pyridinyl)benzonitrile
CID 168821775
2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile
CID 118397170
2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile
CID 144924911
3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile
CID 118397742
4-isocyano-3-(5-phenyl-2-pyridinyl)benzonitrile
CID 168822091
2-(1H-benzo[g]indazol-8-yl)pyridine-3-carbonitrile
CID 175991718
2-(3,4-dimethylphenyl)pyridine-3-carbonitrile
CID 117001809
3-[4-[7-[4-(4-cyano-3-pyridinyl)phenyl]pyren-2-yl]phenyl]pyridine-4-carbonitrile
CID 126542272
4-[3-[3-[3-(3-cyano-4-pyridinyl)phenyl]-5-[3-(3-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-3-carbonitrile
CID 140769550
3-[7-[4-(6-isocyanodibenzofuran-4-yl)phenyl]pyren-2-yl]pyridine
CID 123783805
3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 153455511
2-(1,3-thiazol-4-yl)pyridine-3-carbonitrile
CID 175814538

Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile (CID 140769473) is 2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile is [C-]#[N+]c1cccnc1-c1ccc(-c2cc3ccc4cc(-c5ccc(-c6ncccc6C#N)nc5)cc5ccc(c2)c3c45)cn1.
What is the InChIKey of 2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile?
The InChIKey is MYNXUHFBEIZSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N6/c1-40-32-5-3-15-42-38(32)34-13-11-29(22-44-34)31-18-25-8-6-23-16-30(17-24-7-9-26(19-31)36(25)35(23)24)28-10-12-33(43-21-28)37-27(20-39)4-2-14-41-37/h2-19,21-22H.
What are the key properties of 2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile?
2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 560.62 g/mol, XLogP of 9.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-[6-(3-isocyano-2-pyridinyl)-3-pyridinyl]pyren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 140769473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).