2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine

C55H36N6O — CID 163645579

About 2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine (PubChem CID 163645579) has the molecular formula C55H36N6O and a molecular weight of 796.93 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 163645579
• Molecular Formula: C55H36N6O
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.30
• IUPAC Name: 2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)-c3cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)ccc3C43c4ccccc4Oc4ccccc43)n2)=CCC1
• InChI: InChI=1S/C55H36N6O/c1-3-15-35(16-4-1)52-59-53(36-17-5-2-6-18-36)61-54(60-52)38-26-28-43-41(32-38)40-31-37(39-33-48(46-21-11-13-29-56-46)58-49(34-39)47-22-12-14-30-57-47)25-27-42(40)55(43)44-19-7-9-23-50(44)62-51-24-10-8-20-45(51)55/h1,3-5,7-34H,2,6H2
• InChIKey: IHXUTTBXLLVHRR-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 86.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine (CID 163645579) is 2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine is C1=CC(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)-c3cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)ccc3C43c4ccccc4Oc4ccccc43)n2)=CCC1.

What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine?

The InChIKey is IHXUTTBXLLVHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N6O/c1-3-15-35(16-4-1)52-59-53(36-17-5-2-6-18-36)61-54(60-52)38-26-28-43-41(32-38)40-31-37(39-33-48(46-21-11-13-29-56-46)58-49(34-39)47-22-12-14-30-57-47)25-27-42(40)55(43)44-19-7-9-23-50(44)62-51-24-10-8-20-45(51)55/h1,3-5,7-34H,2,6H2.

What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine?

2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 796.93 g/mol, XLogP of 12.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,5-dien-1-yl-4-[6-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163645579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).