2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine

C51H39N3 — CID 161432932

About 2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine

2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 161432932) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 161432932
• Molecular Formula: C51H39N3
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.31
• IUPAC Name: 2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cccc(-c6cccc7c6C6(CCCCC6)c6ccccc6-7)c5)cc4)cc3)n2)cc1
• InChI: InChI=1S/C51H39N3/c1-4-14-38(15-5-1)48-52-49(39-16-6-2-7-17-39)54-50(53-48)40-30-28-36(29-31-40)35-24-26-37(27-25-35)41-18-12-19-42(34-41)43-21-13-22-45-44-20-8-9-23-46(44)51(47(43)45)32-10-3-11-33-51/h1-2,4-9,12-31,34H,3,10-11,32-33H2
• InChIKey: KATNENAOLYJWHW-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine (CID 161432932) is 2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cccc(-c6cccc7c6C6(CCCCC6)c6ccccc6-7)c5)cc4)cc3)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is KATNENAOLYJWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3/c1-4-14-38(15-5-1)48-52-49(39-16-6-2-7-17-39)54-50(53-48)40-30-28-36(29-31-40)35-24-26-37(27-25-35)41-18-12-19-42(34-41)43-21-13-22-45-44-20-8-9-23-46(44)51(47(43)45)32-10-3-11-33-51/h1-2,4-9,12-31,34H,3,10-11,32-33H2.

What are the key properties of 2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine?

2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 693.89 g/mol, XLogP of 13.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 161432932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).