2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole

C42H24N6O3 — CID 58389337

IUPAC2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3cncc(-c4cc(-c5cncc(-c6nc7ccccc7o6)c5)cc(-c5cncc(-c6nc7ccccc7o6)c5)c4)c3)nc2c1
InChIInChI=1S/C42H24N6O3/c1-4-10-37-34(7-1)46-40(49-37)31-16-28(19-43-22-31)25-13-26(29-17-32(23-44-20-29)41-47-35-8-2-5-11-38(35)50-41)15-27(14-25)30-18-33(24-45-21-30)42-48-36-9-3-6-12-39(36)51-42/h1-24H
InChIKeyCZBFTBRLMLNZLQ-UHFFFAOYSA-N
MW660.69 g/mol
LogP10.30
Rot. Bonds6

About 2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole

2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole (PubChem CID 58389337) has the molecular formula C42H24N6O3 and a molecular weight of 660.69 g/mol. Its IUPAC name is 2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole
PubChem CID58389337
Molecular FormulaC42H24N6O3
Molecular Weight660.69 g/mol
Exact Mass660.19
IUPAC Name2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3cncc(-c4cc(-c5cncc(-c6nc7ccccc7o6)c5)cc(-c5cncc(-c6nc7ccccc7o6)c5)c4)c3)nc2c1
InChIInChI=1S/C42H24N6O3/c1-4-10-37-34(7-1)46-40(49-37)31-16-28(19-43-22-31)25-13-26(29-17-32(23-44-20-29)41-47-35-8-2-5-11-38(35)50-41)15-27(14-25)30-18-33(24-45-21-30)42-48-36-9-3-6-12-39(36)51-42/h1-24H
InChIKeyCZBFTBRLMLNZLQ-UHFFFAOYSA-N
XLogP10.30
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole (CID 58389337) is 2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole is c1ccc2oc(-c3cncc(-c4cc(-c5cncc(-c6nc7ccccc7o6)c5)cc(-c5cncc(-c6nc7ccccc7o6)c5)c4)c3)nc2c1.
What is the InChIKey of 2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole?
The InChIKey is CZBFTBRLMLNZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6O3/c1-4-10-37-34(7-1)46-40(49-37)31-16-28(19-43-22-31)25-13-26(29-17-32(23-44-20-29)41-47-35-8-2-5-11-38(35)50-41)15-27(14-25)30-18-33(24-45-21-30)42-48-36-9-3-6-12-39(36)51-42/h1-24H.
What are the key properties of 2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole?
2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole has a molecular weight of 660.69 g/mol, XLogP of 10.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 58389337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).