2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine

C62H39N5O — CID 153297864

About 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine

2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 153297864) has the molecular formula C62H39N5O and a molecular weight of 870.03 g/mol. Its IUPAC name is 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 153297864
• Molecular Formula: C62H39N5O
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.32
• IUPAC Name: 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c4-5)cc3)n2)cc1
• InChI: InChI=1S/C62H39N5O/c1-5-18-41(19-6-1)53-39-54(42-20-7-2-8-21-42)64-58(63-53)45-34-32-40(33-35-45)46-36-37-47-52(38-46)62(49-27-13-15-30-55(49)68-56-31-16-14-28-50(56)62)51-29-17-26-48(57(47)51)61-66-59(43-22-9-3-10-23-43)65-60(67-61)44-24-11-4-12-25-44/h1-39H
• InChIKey: HBUKGMPNVDIHEQ-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 73.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.03
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine (CID 153297864) is 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c4-5)cc3)n2)cc1.

What is the InChIKey of 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is HBUKGMPNVDIHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5O/c1-5-18-41(19-6-1)53-39-54(42-20-7-2-8-21-42)64-58(63-53)45-34-32-40(33-35-45)46-36-37-47-52(38-46)62(49-27-13-15-30-55(49)68-56-31-16-14-28-50(56)62)51-29-17-26-48(57(47)51)61-66-59(43-22-9-3-10-23-43)65-60(67-61)44-24-11-4-12-25-44/h1-39H.

What are the key properties of 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine?

2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 870.03 g/mol, XLogP of 14.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 153297864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).