2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine

C62H39N5 — CID 162483893

About 2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine

2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine (PubChem CID 162483893) has the molecular formula C62H39N5 and a molecular weight of 856.04 g/mol. Its IUPAC name is 2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine
• PubChem CID: 162483893
• Molecular Formula: C62H39N5
• Molecular Weight: 856.04 g/mol
• Exact Mass: 855.33
• IUPAC Name: 2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine
• SMILES: [3H]c1ccc(-c2cccc(-c3cccc(-c4nc(-c5cccc(-c6cccc(-c7ccccc7)n6)c5)nc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)n4)c3)n2)cc1
• InChI: InChI=1S/C62H39N5/c1-3-17-40(18-4-1)55-31-15-33-57(63-55)42-21-13-23-44(37-42)59-65-60(45-24-14-22-43(38-45)58-34-16-32-56(64-58)41-19-5-2-6-20-41)67-61(66-59)46-35-36-50-49-27-9-12-30-53(49)62(54(50)39-46)51-28-10-7-25-47(51)48-26-8-11-29-52(48)62/h1-39H/i1T
• InChIKey: JLWKSSWNXBJGEX-CNRUNOGKSA-N
• XLogP: 14.67
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.04
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine (CID 162483893) is 2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine is [3H]c1ccc(-c2cccc(-c3cccc(-c4nc(-c5cccc(-c6cccc(-c7ccccc7)n6)c5)nc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)n4)c3)n2)cc1.

What is the InChIKey of 2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine?

The InChIKey is JLWKSSWNXBJGEX-CNRUNOGKSA-N. The full InChI is InChI=1S/C62H39N5/c1-3-17-40(18-4-1)55-31-15-33-57(63-55)42-21-13-23-44(37-42)59-65-60(45-24-14-22-43(38-45)58-34-16-32-56(64-58)41-19-5-2-6-20-41)67-61(66-59)46-35-36-50-49-27-9-12-30-53(49)62(54(50)39-46)51-28-10-7-25-47(51)48-26-8-11-29-52(48)62/h1-39H/i1T.

What are the key properties of 2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine?

2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine has a molecular weight of 856.04 g/mol, XLogP of 14.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-phenyl-2-pyridinyl)phenyl]-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-[6-(4-tritiophenyl)-2-pyridinyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 162483893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).