2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine

C60H36N2 — CID 58273825

IUPAC2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
InChIInChI=1S/C60H36N2/c1-2-16-37(17-3-1)58-61-56(38-30-32-46-44-22-8-14-28-52(44)59(54(46)34-38)48-24-10-4-18-40(48)41-19-5-11-25-49(41)59)36-57(62-58)39-31-33-47-45-23-9-15-29-53(45)60(55(47)35-39)50-26-12-6-20-42(50)43-21-7-13-27-51(43)60/h1-36H
InChIKeyALJWOEUUEXALBF-UHFFFAOYSA-N
MW784.96 g/mol
LogP14.16
Rot. Bonds3

About 2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine

2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine (PubChem CID 58273825) has the molecular formula C60H36N2 and a molecular weight of 784.96 g/mol. Its IUPAC name is 2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine.

Molecular Properties

Compound Name2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine
PubChem CID58273825
Molecular FormulaC60H36N2
Molecular Weight784.96 g/mol
Exact Mass784.29
IUPAC Name2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
InChIInChI=1S/C60H36N2/c1-2-16-37(17-3-1)58-61-56(38-30-32-46-44-22-8-14-28-52(44)59(54(46)34-38)48-24-10-4-18-40(48)41-19-5-11-25-49(41)59)36-57(62-58)39-31-33-47-45-23-9-15-29-53(45)60(55(47)35-39)50-26-12-6-20-42(50)43-21-7-13-27-51(43)60/h1-36H
InChIKeyALJWOEUUEXALBF-UHFFFAOYSA-N
XLogP14.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The IUPAC name of 2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine (CID 58273825) is 2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine.
What is the SMILES notation for 2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The canonical SMILES for 2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine is c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.
What is the InChIKey of 2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The InChIKey is ALJWOEUUEXALBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2/c1-2-16-37(17-3-1)58-61-56(38-30-32-46-44-22-8-14-28-52(44)59(54(46)34-38)48-24-10-4-18-40(48)41-19-5-11-25-49(41)59)36-57(62-58)39-31-33-47-45-23-9-15-29-53(45)60(55(47)35-39)50-26-12-6-20-42(50)43-21-7-13-27-51(43)60/h1-36H.
What are the key properties of 2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine has a molecular weight of 784.96 g/mol, XLogP of 14.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,6-bis(9,9'-spirobi[fluorene]-2-yl)pyrimidine is sourced from PubChem (CID 58273825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).