2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

C64H39N3 — CID 122629712

About 2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (PubChem CID 122629712) has the molecular formula C64H39N3 and a molecular weight of 850.04 g/mol. Its IUPAC name is 2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
• PubChem CID: 122629712
• Molecular Formula: C64H39N3
• Molecular Weight: 850.04 g/mol
• Exact Mass: 849.31
• IUPAC Name: 2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
• SMILES: C1=C=C(c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)c2)C=CC=1
• InChI: InChI=1S/C64H39N3/c1-5-19-42(20-6-1)47-35-48(43-21-7-2-8-22-43)38-51(37-47)62-65-61(66-63(67-62)52-39-49(44-23-9-3-10-24-44)36-50(40-52)45-25-11-4-12-26-45)46-33-34-56-55-29-15-18-32-59(55)64(60(56)41-46)57-30-16-13-27-53(57)54-28-14-17-31-58(54)64/h1-11,13-25,27-41H
• InChIKey: UHYWGRJPYOIHLP-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.04
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The IUPAC name of 2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (CID 122629712) is 2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is C1=C=C(c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)c2)C=CC=1.

What is the InChIKey of 2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The InChIKey is UHYWGRJPYOIHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39N3/c1-5-19-42(20-6-1)47-35-48(43-21-7-2-8-22-43)38-51(37-47)62-65-61(66-63(67-62)52-39-49(44-23-9-3-10-24-44)36-50(40-52)45-25-11-4-12-26-45)46-33-34-56-55-29-15-18-32-59(55)64(60(56)41-46)57-30-16-13-27-53(57)54-28-14-17-31-58(54)64/h1-11,13-25,27-41H.

What are the key properties of 2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine has a molecular weight of 850.04 g/mol, XLogP of 15.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyclohexa-1,2,3,5-tetraen-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is sourced from PubChem (CID 122629712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).