5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene

C55H45N — CID 144542288

About 5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene

5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene (PubChem CID 144542288) has the molecular formula C55H45N and a molecular weight of 719.97 g/mol. Its IUPAC name is 5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene.

Molecular Properties

• Compound Name: 5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene
• PubChem CID: 144542288
• Molecular Formula: C55H45N
• Molecular Weight: 719.97 g/mol
• Exact Mass: 719.36
• IUPAC Name: 5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene
• SMILES: CC1=C(c2cc(-c3cc(-c4cccc5ncccc45)ccc3-c3ccc4c5ccccc5c5ccccc5c4c3)ccc2C)C=CCC1C.Cc1ccccc1
• InChI: InChI=1S/C48H37N.C7H8/c1-30-11-8-16-36(32(30)3)45-27-35(21-20-31(45)2)46-28-33(37-17-9-19-48-44(37)18-10-26-49-48)22-24-38(46)34-23-25-43-41-14-5-4-12-39(41)40-13-6-7-15-42(40)47(43)29-34;1-7-5-3-2-4-6-7/h4-10,12-30H,11H2,1-3H3;2-6H,1H3
• InChIKey: QMILQXYECWNWAK-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.97
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene?

The IUPAC name of 5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene (CID 144542288) is 5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene.

What is the SMILES notation for 5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene?

The canonical SMILES for 5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene is CC1=C(c2cc(-c3cc(-c4cccc5ncccc45)ccc3-c3ccc4c5ccccc5c5ccccc5c4c3)ccc2C)C=CCC1C.Cc1ccccc1.

What is the InChIKey of 5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene?

The InChIKey is QMILQXYECWNWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37N.C7H8/c1-30-11-8-16-36(32(30)3)45-27-35(21-20-31(45)2)46-28-33(37-17-9-19-48-44(37)18-10-26-49-48)22-24-38(46)34-23-25-43-41-14-5-4-12-39(41)40-13-6-7-15-42(40)47(43)29-34;1-7-5-3-2-4-6-7/h4-10,12-30H,11H2,1-3H3;2-6H,1H3.

What are the key properties of 5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene?

5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene has a molecular weight of 719.97 g/mol, XLogP of 15.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-4-methylphenyl]-4-triphenylen-2-ylphenyl]quinoline;toluene is sourced from PubChem (CID 144542288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).