5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile

C52H30N4 — CID 140768976

About 5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile

5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 140768976) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile
• PubChem CID: 140768976
• Molecular Formula: C52H30N4
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.25
• IUPAC Name: 5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1cncc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc(-c6cncc(C#N)c6)cc5)c5ccccc45)c4ccccc34)cc2)c1
• InChI: InChI=1S/C52H30N4/c1-54-40-27-39(31-56-32-40)35-20-24-37(25-21-35)50-43-12-4-8-16-47(43)52(48-17-9-5-13-44(48)50)51-45-14-6-2-10-41(45)49(42-11-3-7-15-46(42)51)36-22-18-34(19-23-36)38-26-33(28-53)29-55-30-38/h2-27,29-32H
• InChIKey: XSQUZKMBJQLJMV-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 53.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile (CID 140768976) is 5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile is [C-]#[N+]c1cncc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc(-c6cncc(C#N)c6)cc5)c5ccccc45)c4ccccc34)cc2)c1.

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

The InChIKey is XSQUZKMBJQLJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4/c1-54-40-27-39(31-56-32-40)35-20-24-37(25-21-35)50-43-12-4-8-16-47(43)52(48-17-9-5-13-44(48)50)51-45-14-6-2-10-41(45)49(42-11-3-7-15-46(42)51)36-22-18-34(19-23-36)38-26-33(28-53)29-55-30-38/h2-27,29-32H.

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

5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 710.84 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 140768976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).