2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole

C61H37N5O — CID 58479999

IUPAC2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2ncc(-c3cc(-c4cc(-c5cc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)c5)cc(-c5nc6ccccc6o5)c4)cc(-c4cnc5ccccc5c4)c3)cc2c1
InChIInChI=1S/C61H37N5O/c1-5-15-55-38(11-1)21-51(34-62-55)46-26-42(27-47(30-46)52-22-39-12-2-6-16-56(39)63-35-52)44-25-45(33-50(32-44)61-66-59-19-9-10-20-60(59)67-61)43-28-48(53-23-40-13-3-7-17-57(40)64-36-53)31-49(29-43)54-24-41-14-4-8-18-58(41)65-37-54/h1-37H
InChIKeyVYVMPIVISQYOPZ-UHFFFAOYSA-N
MW856.00 g/mol
LogP15.69
Rot. Bonds7

About 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole

2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole (PubChem CID 58479999) has the molecular formula C61H37N5O and a molecular weight of 856.00 g/mol. Its IUPAC name is 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole
PubChem CID58479999
Molecular FormulaC61H37N5O
Molecular Weight856.00 g/mol
Exact Mass855.30
IUPAC Name2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2ncc(-c3cc(-c4cc(-c5cc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)c5)cc(-c5nc6ccccc6o5)c4)cc(-c4cnc5ccccc5c4)c3)cc2c1
InChIInChI=1S/C61H37N5O/c1-5-15-55-38(11-1)21-51(34-62-55)46-26-42(27-47(30-46)52-22-39-12-2-6-16-56(39)63-35-52)44-25-45(33-50(32-44)61-66-59-19-9-10-20-60(59)67-61)43-28-48(53-23-40-13-3-7-17-57(40)64-36-53)31-49(29-43)54-24-41-14-4-8-18-58(41)65-37-54/h1-37H
InChIKeyVYVMPIVISQYOPZ-UHFFFAOYSA-N
XLogP15.69
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.00
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole
CID 71104968
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole
CID 122220784
2-[4-[3,6-di(quinolin-3-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 171851966
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[3-(1,3-benzoxazol-2-yl)-5-(3,5-dibromophenyl)phenyl]-1,3-benzoxazole
CID 129148229
3,5-bis(1,3-benzoxazol-2-yl)phenol
CID 17341213
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-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole
CID 171459984
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole
CID 50849649
3-(2,6-dichloro-4-pyridinyl)quinoline
CID 86078303

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole (CID 58479999) is 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole is c1ccc2ncc(-c3cc(-c4cc(-c5cc(-c6cnc7ccccc7c6)cc(-c6cnc7ccccc7c6)c5)cc(-c5nc6ccccc6o5)c4)cc(-c4cnc5ccccc5c4)c3)cc2c1.
What is the InChIKey of 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is VYVMPIVISQYOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5O/c1-5-15-55-38(11-1)21-51(34-62-55)46-26-42(27-47(30-46)52-22-39-12-2-6-16-56(39)63-35-52)44-25-45(33-50(32-44)61-66-59-19-9-10-20-60(59)67-61)43-28-48(53-23-40-13-3-7-17-57(40)64-36-53)31-49(29-43)54-24-41-14-4-8-18-58(41)65-37-54/h1-37H.
What are the key properties of 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole?
2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 856.00 g/mol, XLogP of 15.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[3,5-di(quinolin-3-yl)phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58479999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).