2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine

C53H32N8 — CID 58273826

IUPAC2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccn3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5nc(-c6ccccn6)cc(-c6ccccn6)n5)cc43)n2)nc1
InChIInChI=1S/C53H32N8/c1-3-15-39-35(13-1)37-23-21-33(51-58-47(43-17-5-9-25-54-43)31-48(59-51)44-18-6-10-26-55-44)29-41(37)53(39)40-16-4-2-14-36(40)38-24-22-34(30-42(38)53)52-60-49(45-19-7-11-27-56-45)32-50(61-52)46-20-8-12-28-57-46/h1-32H
InChIKeyDSNDPGYSVWTWLR-UHFFFAOYSA-N
MW780.90 g/mol
LogP11.19
Rot. Bonds6

About 2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine

2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine (PubChem CID 58273826) has the molecular formula C53H32N8 and a molecular weight of 780.90 g/mol. Its IUPAC name is 2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine.

Molecular Properties

Compound Name2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine
PubChem CID58273826
Molecular FormulaC53H32N8
Molecular Weight780.90 g/mol
Exact Mass780.27
IUPAC Name2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccn3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5nc(-c6ccccn6)cc(-c6ccccn6)n5)cc43)n2)nc1
InChIInChI=1S/C53H32N8/c1-3-15-39-35(13-1)37-23-21-33(51-58-47(43-17-5-9-25-54-43)31-48(59-51)44-18-6-10-26-55-44)29-41(37)53(39)40-16-4-2-14-36(40)38-24-22-34(30-42(38)53)52-60-49(45-19-7-11-27-56-45)32-50(61-52)46-20-8-12-28-57-46/h1-32H
InChIKeyDSNDPGYSVWTWLR-UHFFFAOYSA-N
XLogP11.19
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.90
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine?
The IUPAC name of 2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine (CID 58273826) is 2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine.
What is the SMILES notation for 2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine?
The canonical SMILES for 2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine is c1ccc(-c2cc(-c3ccccn3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5nc(-c6ccccn6)cc(-c6ccccn6)n5)cc43)n2)nc1.
What is the InChIKey of 2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine?
The InChIKey is DSNDPGYSVWTWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N8/c1-3-15-39-35(13-1)37-23-21-33(51-58-47(43-17-5-9-25-54-43)31-48(59-51)44-18-6-10-26-55-44)29-41(37)53(39)40-16-4-2-14-36(40)38-24-22-34(30-42(38)53)52-60-49(45-19-7-11-27-56-45)32-50(61-52)46-20-8-12-28-57-46/h1-32H.
What are the key properties of 2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine?
2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine has a molecular weight of 780.90 g/mol, XLogP of 11.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2'-(4,6-dipyridin-2-ylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-dipyridin-2-ylpyrimidine is sourced from PubChem (CID 58273826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).