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

C64H38N2O — CID 86066216

IUPAC2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc(-c4nnc(-c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5)o4)cc3)cc21
InChIInChI=1S/C64H38N2O/c1-7-19-53-45(13-1)46-14-2-8-20-54(46)63(53)57-23-11-5-17-49(57)51-35-33-43(37-59(51)63)39-25-29-41(30-26-39)61-65-66-62(67-61)42-31-27-40(28-32-42)44-34-36-52-50-18-6-12-24-58(50)64(60(52)38-44)55-21-9-3-15-47(55)48-16-4-10-22-56(48)64/h1-38H
InChIKeyJLBSHLCVBFVDET-UHFFFAOYSA-N
MW851.02 g/mol
LogP15.42
Rot. Bonds4

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

2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 86066216) has the molecular formula C64H38N2O and a molecular weight of 851.02 g/mol. Its IUPAC name is 2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole
PubChem CID86066216
Molecular FormulaC64H38N2O
Molecular Weight851.02 g/mol
Exact Mass850.30
IUPAC Name2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc(-c4nnc(-c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5)o4)cc3)cc21
InChIInChI=1S/C64H38N2O/c1-7-19-53-45(13-1)46-14-2-8-20-54(46)63(53)57-23-11-5-17-49(57)51-35-33-43(37-59(51)63)39-25-29-41(30-26-39)61-65-66-62(67-61)42-31-27-40(28-32-42)44-34-36-52-50-18-6-12-24-58(50)64(60(52)38-44)55-21-9-3-15-47(55)48-16-4-10-22-56(48)64/h1-38H
InChIKeyJLBSHLCVBFVDET-UHFFFAOYSA-N
XLogP15.42
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.02
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole (CID 86066216) is 2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc(-c4nnc(-c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5)o4)cc3)cc21.
What is the InChIKey of 2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is JLBSHLCVBFVDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N2O/c1-7-19-53-45(13-1)46-14-2-8-20-54(46)63(53)57-23-11-5-17-49(57)51-35-33-43(37-59(51)63)39-25-29-41(30-26-39)61-65-66-62(67-61)42-31-27-40(28-32-42)44-34-36-52-50-18-6-12-24-58(50)64(60(52)38-44)55-21-9-3-15-47(55)48-16-4-10-22-56(48)64/h1-38H.
What are the key properties of 2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole?
2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 851.02 g/mol, XLogP of 15.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 86066216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).