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

C57H32N6O2 — CID 176740336

IUPAC2-[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
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)nc(-c4ccc5ccccc5n4)n3)cc21
InChIInChI=1S/C57H32N6O2/c1-8-20-46-33(13-1)26-28-49(58-46)54-62-52(34-25-27-41-40-16-4-7-19-44(40)57(45(41)32-34)42-17-5-2-14-38(42)39-15-3-6-18-43(39)57)61-53(63-54)35-29-36(55-59-47-21-9-11-23-50(47)64-55)31-37(30-35)56-60-48-22-10-12-24-51(48)65-56/h1-32H
InChIKeyZPSQYWIVKOIOLI-UHFFFAOYSA-N
MW832.92 g/mol
LogP13.38
Rot. Bonds5

About 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

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 (PubChem CID 176740336) has the molecular formula C57H32N6O2 and a molecular weight of 832.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176740336
Molecular FormulaC57H32N6O2
Molecular Weight832.92 g/mol
Exact Mass832.26
IUPAC Name2-[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
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)nc(-c4ccc5ccccc5n4)n3)cc21
InChIInChI=1S/C57H32N6O2/c1-8-20-46-33(13-1)26-28-49(58-46)54-62-52(34-25-27-41-40-16-4-7-19-44(40)57(45(41)32-34)42-17-5-2-14-38(42)39-15-3-6-18-43(39)57)61-53(63-54)35-29-36(55-59-47-21-9-11-23-50(47)64-55)31-37(30-35)56-60-48-22-10-12-24-51(48)65-56/h1-32H
InChIKeyZPSQYWIVKOIOLI-UHFFFAOYSA-N
XLogP13.38
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.92
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[4-quinolin-2-yl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]quinoline
CID 142479205
2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole
CID 170168600
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-benzothiazol-2-yl)-5-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 176740280
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-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole
CID 164783824
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-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 164803998
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164783635
2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 176740351
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole
CID 70830039
2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 164803910

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3nc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)nc(-c4ccc5ccccc5n4)n3)cc21.
What is the InChIKey of 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?
The InChIKey is ZPSQYWIVKOIOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N6O2/c1-8-20-46-33(13-1)26-28-49(58-46)54-62-52(34-25-27-41-40-16-4-7-19-44(40)57(45(41)32-34)42-17-5-2-14-38(42)39-15-3-6-18-43(39)57)61-53(63-54)35-29-36(55-59-47-21-9-11-23-50(47)64-55)31-37(30-35)56-60-48-22-10-12-24-51(48)65-56/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 832.92 g/mol, XLogP of 13.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176740336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).