2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine

C46H34N4O — CID 130379607

About 2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine

2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine (PubChem CID 130379607) has the molecular formula C46H34N4O and a molecular weight of 658.81 g/mol. Its IUPAC name is 2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine
• PubChem CID: 130379607
• Molecular Formula: C46H34N4O
• Molecular Weight: 658.81 g/mol
• Exact Mass: 658.27
• IUPAC Name: 2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine
• SMILES: CC1(c2ccccn2)C=CC(c2nc(C3=CC4=C(CC3)Oc3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)=CC1
• InChI: InChI=1S/C46H34N4O/c1-45(41-21-11-12-28-47-41)26-24-31(25-27-45)43-48-42(30-13-3-2-4-14-30)49-44(50-43)32-22-23-40-38(29-32)46(37-19-9-10-20-39(37)51-40)35-17-7-5-15-33(35)34-16-6-8-18-36(34)46/h2-21,24-26,28-29H,22-23,27H2,1H3
• InChIKey: QWZTUGQKDBMELF-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.81
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine?

The IUPAC name of 2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine (CID 130379607) is 2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine?

The canonical SMILES for 2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine is CC1(c2ccccn2)C=CC(c2nc(C3=CC4=C(CC3)Oc3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)=CC1.

What is the InChIKey of 2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine?

The InChIKey is QWZTUGQKDBMELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O/c1-45(41-21-11-12-28-47-41)26-24-31(25-27-45)43-48-42(30-13-3-2-4-14-30)49-44(50-43)32-22-23-40-38(29-32)46(37-19-9-10-20-39(37)51-40)35-17-7-5-15-33(35)34-16-6-8-18-36(34)46/h2-21,24-26,28-29H,22-23,27H2,1H3.

What are the key properties of 2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine?

2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine has a molecular weight of 658.81 g/mol, XLogP of 10.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methyl-4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-spiro[3,4-dihydroxanthene-9,9'-fluorene]-2-yl-1,3,5-triazine is sourced from PubChem (CID 130379607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).