4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole

C48H26F3IN4O2 — CID 163541731

IUPAC4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
SMILESFc1ccc(F)c2oc(-c3ccc(-c4ccc(-c5nc(-c6ccccn6)ccc5-c5ccc(-c6ccc(-c7nc8c(I)ccc(F)c8o7)cc6)cc5)cc4)cc3)nc12
InChIInChI=1S/C48H26F3IN4O2/c49-36-21-22-37(50)45-43(36)55-47(57-45)33-16-8-30(9-17-33)28-6-14-32(15-7-28)42-35(20-25-41(54-42)40-3-1-2-26-53-40)31-12-4-27(5-13-31)29-10-18-34(19-11-29)48-56-44-39(52)24-23-38(51)46(44)58-48/h1-26H
InChIKeyFBRAVJPAMAHJIY-UHFFFAOYSA-N
MW874.66 g/mol
LogP13.45
Rot. Bonds7

About 4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole

4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 163541731) has the molecular formula C48H26F3IN4O2 and a molecular weight of 874.66 g/mol. Its IUPAC name is 4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID163541731
Molecular FormulaC48H26F3IN4O2
Molecular Weight874.66 g/mol
Exact Mass874.11
IUPAC Name4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
SMILESFc1ccc(F)c2oc(-c3ccc(-c4ccc(-c5nc(-c6ccccn6)ccc5-c5ccc(-c6ccc(-c7nc8c(I)ccc(F)c8o7)cc6)cc5)cc4)cc3)nc12
InChIInChI=1S/C48H26F3IN4O2/c49-36-21-22-37(50)45-43(36)55-47(57-45)33-16-8-30(9-17-33)28-6-14-32(15-7-28)42-35(20-25-41(54-42)40-3-1-2-26-53-40)31-12-4-27(5-13-31)29-10-18-34(19-11-29)48-56-44-39(52)24-23-38(51)46(44)58-48/h1-26H
InChIKeyFBRAVJPAMAHJIY-UHFFFAOYSA-N
XLogP13.45
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.66
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole (CID 163541731) is 4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole is Fc1ccc(F)c2oc(-c3ccc(-c4ccc(-c5nc(-c6ccccn6)ccc5-c5ccc(-c6ccc(-c7nc8c(I)ccc(F)c8o7)cc6)cc5)cc4)cc3)nc12.
What is the InChIKey of 4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is FBRAVJPAMAHJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26F3IN4O2/c49-36-21-22-37(50)45-43(36)55-47(57-45)33-16-8-30(9-17-33)28-6-14-32(15-7-28)42-35(20-25-41(54-42)40-3-1-2-26-53-40)31-12-4-27(5-13-31)29-10-18-34(19-11-29)48-56-44-39(52)24-23-38(51)46(44)58-48/h1-26H.
What are the key properties of 4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole?
4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 874.66 g/mol, XLogP of 13.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-2-[4-[4-[3-[4-[4-(7-fluoro-4-iodo-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-2-yl-2-pyridinyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 163541731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).