2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

C64H41N3 — CID 139376539

About 2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (PubChem CID 139376539) has the molecular formula C64H41N3 and a molecular weight of 852.05 g/mol. Its IUPAC name is 2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
• PubChem CID: 139376539
• Molecular Formula: C64H41N3
• Molecular Weight: 852.05 g/mol
• Exact Mass: 851.33
• IUPAC Name: 2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
• SMILES: Cc1cccccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)ccc1
• InChI: InChI=1S/C64H41N3/c1-40-18-3-2-4-20-41(21-17-19-40)60-65-61(42-34-36-50-48-26-9-15-32-56(48)63(58(50)38-42)52-28-11-5-22-44(52)45-23-6-12-29-53(45)63)67-62(66-60)43-35-37-51-49-27-10-16-33-57(49)64(59(51)39-43)54-30-13-7-24-46(54)47-25-8-14-31-55(47)64/h2-39H,1H3/b3-2-,4-2+,18-3-,19-17+,20-4+,21-17-,40-18-,40-19+,41-20+,41-21+
• InChIKey: LOERHGUKOYZJOU-ZJWMJQQYSA-N
• XLogP: 14.99
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.05
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The IUPAC name of 2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (CID 139376539) is 2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is Cc1cccccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)ccc1.

What is the InChIKey of 2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The InChIKey is LOERHGUKOYZJOU-ZJWMJQQYSA-N. The full InChI is InChI=1S/C64H41N3/c1-40-18-3-2-4-20-41(21-17-19-40)60-65-61(42-34-36-50-48-26-9-15-32-56(48)63(58(50)38-42)52-28-11-5-22-44(52)45-23-6-12-29-53(45)63)67-62(66-60)43-35-37-51-49-27-10-16-33-57(49)64(59(51)39-43)54-30-13-7-24-46(54)47-25-8-14-31-55(47)64/h2-39H,1H3/b3-2-,4-2+,18-3-,19-17+,20-4+,21-17-,40-18-,40-19+,41-20+,41-21+.

What are the key properties of 2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine has a molecular weight of 852.05 g/mol, XLogP of 14.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is sourced from PubChem (CID 139376539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).