2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole

C59H35N7O — CID 71104968

IUPAC2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2ncc(-c3cc(-c4cc(-c5cc(-c6cnc7ccccc7c6)nc(-c6cnc7ccccc7c6)c5)cc(-c5nc6ccccc6o5)c4)cc(-c4cnc5ccccc5c4)n3)cc2c1
InChIInChI=1S/C59H35N7O/c1-5-15-49-36(11-1)21-45(32-60-49)54-28-42(29-55(64-54)46-22-37-12-2-6-16-50(37)61-33-46)40-25-41(27-44(26-40)59-66-53-19-9-10-20-58(53)67-59)43-30-56(47-23-38-13-3-7-17-51(38)62-34-47)65-57(31-43)48-24-39-14-4-8-18-52(39)63-35-48/h1-35H
InChIKeyRWVKBHJRJXVADU-UHFFFAOYSA-N
MW857.98 g/mol
LogP14.48
Rot. Bonds7

About 2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole

2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole (PubChem CID 71104968) has the molecular formula C59H35N7O and a molecular weight of 857.98 g/mol. Its IUPAC name is 2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole
PubChem CID71104968
Molecular FormulaC59H35N7O
Molecular Weight857.98 g/mol
Exact Mass857.29
IUPAC Name2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2ncc(-c3cc(-c4cc(-c5cc(-c6cnc7ccccc7c6)nc(-c6cnc7ccccc7c6)c5)cc(-c5nc6ccccc6o5)c4)cc(-c4cnc5ccccc5c4)n3)cc2c1
InChIInChI=1S/C59H35N7O/c1-5-15-49-36(11-1)21-45(32-60-49)54-28-42(29-55(64-54)46-22-37-12-2-6-16-50(37)61-33-46)40-25-41(27-44(26-40)59-66-53-19-9-10-20-58(53)67-59)43-30-56(47-23-38-13-3-7-17-51(38)62-34-47)65-57(31-43)48-24-39-14-4-8-18-52(39)63-35-48/h1-35H
InChIKeyRWVKBHJRJXVADU-UHFFFAOYSA-N
XLogP14.48
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.98
LogP ≤ 514.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole (CID 71104968) is 2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole is c1ccc2ncc(-c3cc(-c4cc(-c5cc(-c6cnc7ccccc7c6)nc(-c6cnc7ccccc7c6)c5)cc(-c5nc6ccccc6o5)c4)cc(-c4cnc5ccccc5c4)n3)cc2c1.
What is the InChIKey of 2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole?
The InChIKey is RWVKBHJRJXVADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N7O/c1-5-15-49-36(11-1)21-45(32-60-49)54-28-42(29-55(64-54)46-22-37-12-2-6-16-50(37)61-33-46)40-25-41(27-44(26-40)59-66-53-19-9-10-20-58(53)67-59)43-30-56(47-23-38-13-3-7-17-51(38)62-34-47)65-57(31-43)48-24-39-14-4-8-18-52(39)63-35-48/h1-35H.
What are the key properties of 2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole?
2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole has a molecular weight of 857.98 g/mol, XLogP of 14.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2,6-di(quinolin-3-yl)-4-pyridinyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 71104968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).