2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole

C44H27N3O2S — CID 147925459

IUPAC2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N3c4ccc(-c5nc6ccccc6o5)cc4Sc4cc(-c5nc6ccccc6o5)ccc43)c2)cc1
InChIInChI=1S/C44H27N3O2S/c1-3-11-28(12-4-1)32-23-33(29-13-5-2-6-14-29)25-34(24-32)47-37-21-19-30(43-45-35-15-7-9-17-39(35)48-43)26-41(37)50-42-27-31(20-22-38(42)47)44-46-36-16-8-10-18-40(36)49-44/h1-27H
InChIKeyIIVLRHTYKNPQLL-UHFFFAOYSA-N
MW661.79 g/mol
LogP12.57
Rot. Bonds5

About 2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole

2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole (PubChem CID 147925459) has the molecular formula C44H27N3O2S and a molecular weight of 661.79 g/mol. Its IUPAC name is 2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole
PubChem CID147925459
Molecular FormulaC44H27N3O2S
Molecular Weight661.79 g/mol
Exact Mass661.18
IUPAC Name2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N3c4ccc(-c5nc6ccccc6o5)cc4Sc4cc(-c5nc6ccccc6o5)ccc43)c2)cc1
InChIInChI=1S/C44H27N3O2S/c1-3-11-28(12-4-1)32-23-33(29-13-5-2-6-14-29)25-34(24-32)47-37-21-19-30(43-45-35-15-7-9-17-39(35)48-43)26-41(37)50-42-27-31(20-22-38(42)47)44-46-36-16-8-10-18-40(36)49-44/h1-27H
InChIKeyIIVLRHTYKNPQLL-UHFFFAOYSA-N
XLogP12.57
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.79
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681660
2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 164705897
2-(1,3-benzoxazol-2-yl)-10-[3-(1,3-benzoxazol-2-yl)phenyl]-7-bromophenoxazine
CID 162785278
2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
2-[3-(4-fluorophenyl)phenyl]-1,3-benzoxazole
CID 171056346
2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 165111520
2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 170027959
2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 158045763
2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681641
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole (CID 147925459) is 2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole is c1ccc(-c2cc(-c3ccccc3)cc(N3c4ccc(-c5nc6ccccc6o5)cc4Sc4cc(-c5nc6ccccc6o5)ccc43)c2)cc1.
What is the InChIKey of 2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole?
The InChIKey is IIVLRHTYKNPQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O2S/c1-3-11-28(12-4-1)32-23-33(29-13-5-2-6-14-29)25-34(24-32)47-37-21-19-30(43-45-35-15-7-9-17-39(35)48-43)26-41(37)50-42-27-31(20-22-38(42)47)44-46-36-16-8-10-18-40(36)49-44/h1-27H.
What are the key properties of 2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole?
2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole has a molecular weight of 661.79 g/mol, XLogP of 12.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,3-benzoxazol-2-yl)-10-(3,5-diphenylphenyl)phenothiazin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 147925459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).