2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole

C42H25N3O — CID 170168600

IUPAC2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ncc(-c4ccc(-c5nc6ccccc6o5)cc4)cn3)cc21
InChIInChI=1S/C42H25N3O/c1-4-12-34-30(9-1)31-10-2-5-13-35(31)42(34)36-14-6-3-11-32(36)33-22-21-28(23-37(33)42)40-43-24-29(25-44-40)26-17-19-27(20-18-26)41-45-38-15-7-8-16-39(38)46-41/h1-25H
InChIKeyJYJKXNGHCPMOFT-UHFFFAOYSA-N
MW587.68 g/mol
LogP9.96
Rot. Bonds3

About 2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole

2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole (PubChem CID 170168600) has the molecular formula C42H25N3O and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole
PubChem CID170168600
Molecular FormulaC42H25N3O
Molecular Weight587.68 g/mol
Exact Mass587.20
IUPAC Name2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ncc(-c4ccc(-c5nc6ccccc6o5)cc4)cn3)cc21
InChIInChI=1S/C42H25N3O/c1-4-12-34-30(9-1)31-10-2-5-13-35(31)42(34)36-14-6-3-11-32(36)33-22-21-28(23-37(33)42)40-43-24-29(25-44-40)26-17-19-27(20-18-26)41-45-38-15-7-8-16-39(38)46-41/h1-25H
InChIKeyJYJKXNGHCPMOFT-UHFFFAOYSA-N
XLogP9.96
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 164803910
2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
CID 59227982
2-[3-(1,3-benzoxazol-2-yl)-5-[4-quinolin-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 176740336
2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829972
2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783476
2-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]-1,3-benzoxazole;2-[7'-(10-phenylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-yl]-1,3-benzoxazole
CID 158012071
2-(4-chlorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole
CID 138606986
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
CID 164803864
2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole
CID 164783824
2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6,7-bis(9,9-dimethylfluoren-2-yl)quinoxalin-2-yl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6,7-bis(3-phenylphenyl)quinoxalin-2-yl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6,7-bis(4-phenylphenyl)quinoxalin-2-yl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[4-[3-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6,7-bis(9,9'-spirobi[fluorene]-2-yl)quinoxalin-2-yl]phenyl]phenyl]-1,3-benzoxazole
CID 158826530
2-phenyl-5-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 130261195
2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 158045763

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole (CID 170168600) is 2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ncc(-c4ccc(-c5nc6ccccc6o5)cc4)cn3)cc21.
What is the InChIKey of 2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole?
The InChIKey is JYJKXNGHCPMOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3O/c1-4-12-34-30(9-1)31-10-2-5-13-35(31)42(34)36-14-6-3-11-32(36)33-22-21-28(23-37(33)42)40-43-24-29(25-44-40)26-17-19-27(20-18-26)41-45-38-15-7-8-16-39(38)46-41/h1-25H.
What are the key properties of 2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole?
2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole has a molecular weight of 587.68 g/mol, XLogP of 9.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 170168600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).