2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine

C56H39N9 — CID 91340071

About 2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine

2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine (PubChem CID 91340071) has the molecular formula C56H39N9 and a molecular weight of 837.99 g/mol. Its IUPAC name is 2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine
• PubChem CID: 91340071
• Molecular Formula: C56H39N9
• Molecular Weight: 837.99 g/mol
• Exact Mass: 837.33
• IUPAC Name: 2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine
• SMILES: CCc1ccccc1-c1nc(-c2ccc3c(c2)C2(c4cc(C)ccc4-c4ccc(-c5nc(-c6ccccn6)nc(-c6ccccn6)n5)cc42)c2cc(C)ccc2-3)nc(-c2ccccn2)n1
• InChI: InChI=1S/C56H39N9/c1-4-35-13-5-6-14-38(35)52-60-50(61-53(64-52)47-15-7-10-26-57-47)36-20-24-41-39-22-18-33(2)29-43(39)56(45(41)31-36)44-30-34(3)19-23-40(44)42-25-21-37(32-46(42)56)51-62-54(48-16-8-11-27-58-48)65-55(63-51)49-17-9-12-28-59-49/h5-32H,4H2,1-3H3
• InChIKey: JFVDGHZYOHJZLS-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.99
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine?

The IUPAC name of 2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine (CID 91340071) is 2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine?

The canonical SMILES for 2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine is CCc1ccccc1-c1nc(-c2ccc3c(c2)C2(c4cc(C)ccc4-c4ccc(-c5nc(-c6ccccn6)nc(-c6ccccn6)n5)cc42)c2cc(C)ccc2-3)nc(-c2ccccn2)n1.

What is the InChIKey of 2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine?

The InChIKey is JFVDGHZYOHJZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N9/c1-4-35-13-5-6-14-38(35)52-60-50(61-53(64-52)47-15-7-10-26-57-47)36-20-24-41-39-22-18-33(2)29-43(39)56(45(41)31-36)44-30-34(3)19-23-40(44)42-25-21-37(32-46(42)56)51-62-54(48-16-8-11-27-58-48)65-55(63-51)49-17-9-12-28-59-49/h5-32H,4H2,1-3H3.

What are the key properties of 2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine?

2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine has a molecular weight of 837.99 g/mol, XLogP of 11.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2-yl]-4-(2-ethylphenyl)-6-pyridin-2-yl-1,3,5-triazine is sourced from PubChem (CID 91340071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).