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

C57H36N4 — CID 58273823

IUPAC2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc43)n2)cc1
InChIInChI=1S/C57H36N4/c1-5-17-37(18-6-1)51-35-52(38-19-7-2-8-20-38)59-55(58-51)41-29-31-45-43-25-13-15-27-47(43)57(49(45)33-41)48-28-16-14-26-44(48)46-32-30-42(34-50(46)57)56-60-53(39-21-9-3-10-22-39)36-54(61-56)40-23-11-4-12-24-40/h1-36H
InChIKeyNOIYFDFEDRSQQH-UHFFFAOYSA-N
MW776.94 g/mol
LogP13.61
Rot. Bonds6

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

2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine (PubChem CID 58273823) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine
PubChem CID58273823
Molecular FormulaC57H36N4
Molecular Weight776.94 g/mol
Exact Mass776.29
IUPAC Name2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc43)n2)cc1
InChIInChI=1S/C57H36N4/c1-5-17-37(18-6-1)51-35-52(38-19-7-2-8-20-38)59-55(58-51)41-29-31-45-43-25-13-15-27-47(43)57(49(45)33-41)48-28-16-14-26-44(48)46-32-30-42(34-50(46)57)56-60-53(39-21-9-3-10-22-39)36-54(61-56)40-23-11-4-12-24-40/h1-36H
InChIKeyNOIYFDFEDRSQQH-UHFFFAOYSA-N
XLogP13.61
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine (CID 58273823) is 2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc43)n2)cc1.
What is the InChIKey of 2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine?
The InChIKey is NOIYFDFEDRSQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-5-17-37(18-6-1)51-35-52(38-19-7-2-8-20-38)59-55(58-51)41-29-31-45-43-25-13-15-27-47(43)57(49(45)33-41)48-28-16-14-26-44(48)46-32-30-42(34-50(46)57)56-60-53(39-21-9-3-10-22-39)36-54(61-56)40-23-11-4-12-24-40/h1-36H.
What are the key properties of 2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine?
2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine has a molecular weight of 776.94 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2'-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 58273823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).