2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile

C38H28N4 — CID 135247205

About 2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile

2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile (PubChem CID 135247205) has the molecular formula C38H28N4 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile
• PubChem CID: 135247205
• Molecular Formula: C38H28N4
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.23
• IUPAC Name: 2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile
• SMILES: C/C=C\C=C/Cc1nc(-c2ccccc2)nc(-c2c(-c3ccc(-c4ccccc4C#N)cc3)ccc3ccccc23)n1
• InChI: InChI=1S/C38H28N4/c1-2-3-4-8-19-35-40-37(30-14-6-5-7-15-30)42-38(41-35)36-33-18-12-9-13-27(33)24-25-34(36)29-22-20-28(21-23-29)32-17-11-10-16-31(32)26-39/h2-18,20-25H,19H2,1H3/b3-2-,8-4-
• InChIKey: QUUNYBNEKNQIGU-BGRWSDHPSA-N
• XLogP: 9.24
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile (CID 135247205) is 2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile is C/C=C\C=C/Cc1nc(-c2ccccc2)nc(-c2c(-c3ccc(-c4ccccc4C#N)cc3)ccc3ccccc23)n1.

What is the InChIKey of 2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile?

The InChIKey is QUUNYBNEKNQIGU-BGRWSDHPSA-N. The full InChI is InChI=1S/C38H28N4/c1-2-3-4-8-19-35-40-37(30-14-6-5-7-15-30)42-38(41-35)36-33-18-12-9-13-27(33)24-25-34(36)29-22-20-28(21-23-29)32-17-11-10-16-31(32)26-39/h2-18,20-25H,19H2,1H3/b3-2-,8-4-.

What are the key properties of 2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile?

2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile has a molecular weight of 540.67 g/mol, XLogP of 9.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 135247205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).