2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine

C57H36N4O2 — CID 118698687

IUPAC2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3C3(c5ccccc5O4)c4ccccc4Oc4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c43)n2)cc1
InChIInChI=1S/C57H36N4O2/c1-5-19-37(20-6-1)45-35-46(38-21-7-2-8-22-38)59-55(58-45)41-27-17-33-51-53(41)57(43-29-13-15-31-49(43)62-51)44-30-14-16-32-50(44)63-52-34-18-28-42(54(52)57)56-60-47(39-23-9-3-10-24-39)36-48(61-56)40-25-11-4-12-26-40/h1-36H
InChIKeyLHFSBFVJMXWZEO-UHFFFAOYSA-N
MW808.94 g/mol
LogP13.86
Rot. Bonds6

About 2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine

2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine (PubChem CID 118698687) has the molecular formula C57H36N4O2 and a molecular weight of 808.94 g/mol. Its IUPAC name is 2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine
PubChem CID118698687
Molecular FormulaC57H36N4O2
Molecular Weight808.94 g/mol
Exact Mass808.28
IUPAC Name2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3C3(c5ccccc5O4)c4ccccc4Oc4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c43)n2)cc1
InChIInChI=1S/C57H36N4O2/c1-5-19-37(20-6-1)45-35-46(38-21-7-2-8-22-38)59-55(58-45)41-27-17-33-51-53(41)57(43-29-13-15-31-49(43)62-51)44-30-14-16-32-50(44)63-52-34-18-28-42(54(52)57)56-60-47(39-23-9-3-10-24-39)36-48(61-56)40-25-11-4-12-26-40/h1-36H
InChIKeyLHFSBFVJMXWZEO-UHFFFAOYSA-N
XLogP13.86
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine (CID 118698687) is 2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3C3(c5ccccc5O4)c4ccccc4Oc4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c43)n2)cc1.
What is the InChIKey of 2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine?
The InChIKey is LHFSBFVJMXWZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O2/c1-5-19-37(20-6-1)45-35-46(38-21-7-2-8-22-38)59-55(58-45)41-27-17-33-51-53(41)57(43-29-13-15-31-49(43)62-51)44-30-14-16-32-50(44)63-52-34-18-28-42(54(52)57)56-60-47(39-23-9-3-10-24-39)36-48(61-56)40-25-11-4-12-26-40/h1-36H.
What are the key properties of 2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine?
2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine has a molecular weight of 808.94 g/mol, XLogP of 13.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[xanthene]-1-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 118698687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).