2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile

C42H24N6 — CID 140769539

About 2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile

2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile (PubChem CID 140769539) has the molecular formula C42H24N6 and a molecular weight of 612.70 g/mol. Its IUPAC name is 2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile
• PubChem CID: 140769539
• Molecular Formula: C42H24N6
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.21
• IUPAC Name: 2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile
• SMILES: [C-]#[N+]c1ccnc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5cc(C#N)ccn5)cn4)c4cc(-c5ccccc5)ccc34)nc2)c1
• InChI: InChI=1S/C42H24N6/c1-44-32-18-20-46-40(23-32)31-13-15-37(47-26-31)41-33-9-5-6-10-34(33)42(36-22-29(11-14-35(36)41)28-7-3-2-4-8-28)38-16-12-30(25-48-38)39-21-27(24-43)17-19-45-39/h2-23,25-26H
• InChIKey: IUBKHXYFBXXEEW-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	10.33
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-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile?

The IUPAC name of 2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile (CID 140769539) is 2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile?

The canonical SMILES for 2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile is [C-]#[N+]c1ccnc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5cc(C#N)ccn5)cn4)c4cc(-c5ccccc5)ccc34)nc2)c1.

What is the InChIKey of 2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile?

The InChIKey is IUBKHXYFBXXEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6/c1-44-32-18-20-46-40(23-32)31-13-15-37(47-26-31)41-33-9-5-6-10-34(33)42(36-22-29(11-14-35(36)41)28-7-3-2-4-8-28)38-16-12-30(25-48-38)39-21-27(24-43)17-19-45-39/h2-23,25-26H.

What are the key properties of 2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile?

2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile has a molecular weight of 612.70 g/mol, XLogP of 10.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile is sourced from PubChem (CID 140769539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).