2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine

C54H32N2 — CID 58814391

IUPAC2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccnc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc21
InChIInChI=1S/C54H32N2/c1-7-19-43-35(13-1)36-14-2-8-20-44(36)53(43)47-23-11-5-17-39(47)41-27-25-33(31-49(41)53)51-29-30-55-52(56-51)34-26-28-42-40-18-6-12-24-48(40)54(50(42)32-34)45-21-9-3-15-37(45)38-16-4-10-22-46(38)54/h1-32H
InChIKeyMINQOYDYRUOZKW-UHFFFAOYSA-N
MW708.86 g/mol
LogP12.50
Rot. Bonds2

About 2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine

2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine (PubChem CID 58814391) has the molecular formula C54H32N2 and a molecular weight of 708.86 g/mol. Its IUPAC name is 2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine.

Molecular Properties

Compound Name2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine
PubChem CID58814391
Molecular FormulaC54H32N2
Molecular Weight708.86 g/mol
Exact Mass708.26
IUPAC Name2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccnc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc21
InChIInChI=1S/C54H32N2/c1-7-19-43-35(13-1)36-14-2-8-20-44(36)53(43)47-23-11-5-17-39(47)41-27-25-33(31-49(41)53)51-29-30-55-52(56-51)34-26-28-42-40-18-6-12-24-48(40)54(50(42)32-34)45-21-9-3-15-37(45)38-16-4-10-22-46(38)54/h1-32H
InChIKeyMINQOYDYRUOZKW-UHFFFAOYSA-N
XLogP12.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The IUPAC name of 2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine (CID 58814391) is 2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine.
What is the SMILES notation for 2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The canonical SMILES for 2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccnc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc21.
What is the InChIKey of 2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The InChIKey is MINQOYDYRUOZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2/c1-7-19-43-35(13-1)36-14-2-8-20-44(36)53(43)47-23-11-5-17-39(47)41-27-25-33(31-49(41)53)51-29-30-55-52(56-51)34-26-28-42-40-18-6-12-24-48(40)54(50(42)32-34)45-21-9-3-15-37(45)38-16-4-10-22-46(38)54/h1-32H.
What are the key properties of 2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine has a molecular weight of 708.86 g/mol, XLogP of 12.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine is sourced from PubChem (CID 58814391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).