2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole

C48H33N3O3 — CID 22960109

IUPAC2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc(-c4cc(-c5ccc(-c6nc7cc(C)ccc7o6)cc5)cc(-c5ccc(-c6nc7cc(C)ccc7o6)cc5)c4)cc3)nc2c1
InChIInChI=1S/C48H33N3O3/c1-28-4-19-43-40(22-28)49-46(52-43)34-13-7-31(8-14-34)37-25-38(32-9-15-35(16-10-32)47-50-41-23-29(2)5-20-44(41)53-47)27-39(26-37)33-11-17-36(18-12-33)48-51-42-24-30(3)6-21-45(42)54-48/h4-27H,1-3H3
InChIKeyMTNULEXKIXJUMP-UHFFFAOYSA-N
MW699.81 g/mol
LogP13.04
Rot. Bonds6

About 2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole

2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole (PubChem CID 22960109) has the molecular formula C48H33N3O3 and a molecular weight of 699.81 g/mol. Its IUPAC name is 2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
PubChem CID22960109
Molecular FormulaC48H33N3O3
Molecular Weight699.81 g/mol
Exact Mass699.25
IUPAC Name2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc(-c4cc(-c5ccc(-c6nc7cc(C)ccc7o6)cc5)cc(-c5ccc(-c6nc7cc(C)ccc7o6)cc5)c4)cc3)nc2c1
InChIInChI=1S/C48H33N3O3/c1-28-4-19-43-40(22-28)49-46(52-43)34-13-7-31(8-14-34)37-25-38(32-9-15-35(16-10-32)47-50-41-23-29(2)5-20-44(41)53-47)27-39(26-37)33-11-17-36(18-12-33)48-51-42-24-30(3)6-21-45(42)54-48/h4-27H,1-3H3
InChIKeyMTNULEXKIXJUMP-UHFFFAOYSA-N
XLogP13.04
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.81
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
2-[4-(4-ethoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 102448915
5-methyl-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole iodide
CID 102552415
2-(3,5-dibromo-4-methylphenyl)-5-methyl-1,3-benzoxazole
CID 50880177
2-(3,4-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 3159469
2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 735973
N-methyl-4-[(E)-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]aniline
CID 25211761
2-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 6437308
5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
CID 50849743
N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]formamide
CID 168653350

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole (CID 22960109) is 2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(-c3ccc(-c4cc(-c5ccc(-c6nc7cc(C)ccc7o6)cc5)cc(-c5ccc(-c6nc7cc(C)ccc7o6)cc5)c4)cc3)nc2c1.
What is the InChIKey of 2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole?
The InChIKey is MTNULEXKIXJUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3O3/c1-28-4-19-43-40(22-28)49-46(52-43)34-13-7-31(8-14-34)37-25-38(32-9-15-35(16-10-32)47-50-41-23-29(2)5-20-44(41)53-47)27-39(26-37)33-11-17-36(18-12-33)48-51-42-24-30(3)6-21-45(42)54-48/h4-27H,1-3H3.
What are the key properties of 2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole?
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole has a molecular weight of 699.81 g/mol, XLogP of 13.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 22960109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).