3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile

C52H30N2 — CID 89036160

About 3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile

3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile (PubChem CID 89036160) has the molecular formula C52H30N2 and a molecular weight of 682.83 g/mol. Its IUPAC name is 3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile
• PubChem CID: 89036160
• Molecular Formula: C52H30N2
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.24
• IUPAC Name: 3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3cc(-c4cc5c6ccccc6c(-c6ccc(-c7cccc(C#N)c7)c7ccccc67)cc5c5ccccc45)ccc3c2)c1
• InChI: InChI=1S/C52H30N2/c53-31-33-9-7-11-35(25-33)36-19-20-38-28-40(22-21-37(38)27-36)49-29-51-47-18-6-5-17-46(47)50(30-52(51)45-16-4-3-15-44(45)49)48-24-23-41(42-13-1-2-14-43(42)48)39-12-8-10-34(26-39)32-54/h1-30H
• InChIKey: HZVKOCARMJTYFV-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 47.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile?

The IUPAC name of 3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile (CID 89036160) is 3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile.

What is the SMILES notation for 3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile?

The canonical SMILES for 3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3cc(-c4cc5c6ccccc6c(-c6ccc(-c7cccc(C#N)c7)c7ccccc67)cc5c5ccccc45)ccc3c2)c1.

What is the InChIKey of 3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile?

The InChIKey is HZVKOCARMJTYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2/c53-31-33-9-7-11-35(25-33)36-19-20-38-28-40(22-21-37(38)27-36)49-29-51-47-18-6-5-17-46(47)50(30-52(51)45-16-4-3-15-44(45)49)48-24-23-41(42-13-1-2-14-43(42)48)39-12-8-10-34(26-39)32-54/h1-30H.

What are the key properties of 3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile?

3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile has a molecular weight of 682.83 g/mol, XLogP of 13.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 89036160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).