2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine

C65H52N4 — CID 71276700

IUPAC2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C65H52N4/c1-63(2,3)47-29-33-51-52-34-30-48(64(4,5)6)38-56(52)65(55(51)37-47)53-35-45(61-66-57(41-19-11-7-12-20-41)39-58(67-61)42-21-13-8-14-22-42)27-31-49(53)50-32-28-46(36-54(50)65)62-68-59(43-23-15-9-16-24-43)40-60(69-62)44-25-17-10-18-26-44/h7-40H,1-6H3
InChIKeyISMWQBKNPATLGU-UHFFFAOYSA-N
MW889.16 g/mol
LogP16.21
Rot. Bonds6

About 2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine

2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine (PubChem CID 71276700) has the molecular formula C65H52N4 and a molecular weight of 889.16 g/mol. Its IUPAC name is 2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine
PubChem CID71276700
Molecular FormulaC65H52N4
Molecular Weight889.16 g/mol
Exact Mass888.42
IUPAC Name2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C65H52N4/c1-63(2,3)47-29-33-51-52-34-30-48(64(4,5)6)38-56(52)65(55(51)37-47)53-35-45(61-66-57(41-19-11-7-12-20-41)39-58(67-61)42-21-13-8-14-22-42)27-31-49(53)50-32-28-46(36-54(50)65)62-68-59(43-23-15-9-16-24-43)40-60(69-62)44-25-17-10-18-26-44/h7-40H,1-6H3
InChIKeyISMWQBKNPATLGU-UHFFFAOYSA-N
XLogP16.21
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.16
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine (CID 71276700) is 2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine is CC(C)(C)c1ccc2c(c1)C1(c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc31)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine?
The InChIKey is ISMWQBKNPATLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H52N4/c1-63(2,3)47-29-33-51-52-34-30-48(64(4,5)6)38-56(52)65(55(51)37-47)53-35-45(61-66-57(41-19-11-7-12-20-41)39-58(67-61)42-21-13-8-14-22-42)27-31-49(53)50-32-28-46(36-54(50)65)62-68-59(43-23-15-9-16-24-43)40-60(69-62)44-25-17-10-18-26-44/h7-40H,1-6H3.
What are the key properties of 2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine?
2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine has a molecular weight of 889.16 g/mol, XLogP of 16.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2',7'-ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 71276700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).