2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile

C40H22N6 — CID 140768978

About 2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile

2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile (PubChem CID 140768978) has the molecular formula C40H22N6 and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile
• PubChem CID: 140768978
• Molecular Formula: C40H22N6
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.19
• IUPAC Name: 2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile
• SMILES: [C-]#[N+]c1ccnc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5cc(C#N)ccn5)nc4)c4cc5ccccc5cc34)cn2)c1
• InChI: InChI=1S/C40H22N6/c1-42-30-15-17-44-38(21-30)36-13-11-29(24-46-36)40-32-9-5-4-8-31(32)39(33-19-26-6-2-3-7-27(26)20-34(33)40)28-10-12-35(45-23-28)37-18-25(22-41)14-16-43-37/h2-21,23-24H
• InChIKey: WOJNJUXHFZGDEF-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile?

The IUPAC name of 2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile (CID 140768978) is 2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile?

The canonical SMILES for 2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile is [C-]#[N+]c1ccnc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5cc(C#N)ccn5)nc4)c4cc5ccccc5cc34)cn2)c1.

What is the InChIKey of 2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile?

The InChIKey is WOJNJUXHFZGDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N6/c1-42-30-15-17-44-38(21-30)36-13-11-29(24-46-36)40-32-9-5-4-8-31(32)39(33-19-26-6-2-3-7-27(26)20-34(33)40)28-10-12-35(45-23-28)37-18-25(22-41)14-16-43-37/h2-21,23-24H.

What are the key properties of 2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile?

2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile has a molecular weight of 586.66 g/mol, XLogP of 9.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile is sourced from PubChem (CID 140768978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).