2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole

C50H31N5OS2 — CID 118532515

IUPAC2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole
SMILESc1ccc(-n2c(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)nc3cc4oc(-c5ccc(N6c7ccccc7Sc7ccccc76)cc5)nc4cc32)cc1
InChIInChI=1S/C50H31N5OS2/c1-2-12-34(13-3-1)55-43-30-38-44(56-50(52-38)33-24-28-36(29-25-33)54-41-16-6-10-20-47(41)58-48-21-11-7-17-42(48)54)31-37(43)51-49(55)32-22-26-35(27-23-32)53-39-14-4-8-18-45(39)57-46-19-9-5-15-40(46)53/h1-31H
InChIKeyNBJNTYMYZFBNOU-UHFFFAOYSA-N
MW781.97 g/mol
LogP14.37
Rot. Bonds5

About 2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole

2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole (PubChem CID 118532515) has the molecular formula C50H31N5OS2 and a molecular weight of 781.97 g/mol. Its IUPAC name is 2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole
PubChem CID118532515
Molecular FormulaC50H31N5OS2
Molecular Weight781.97 g/mol
Exact Mass781.20
IUPAC Name2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole
SMILESc1ccc(-n2c(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)nc3cc4oc(-c5ccc(N6c7ccccc7Sc7ccccc76)cc5)nc4cc32)cc1
InChIInChI=1S/C50H31N5OS2/c1-2-12-34(13-3-1)55-43-30-38-44(56-50(52-38)33-24-28-36(29-25-33)54-41-16-6-10-20-47(41)58-48-21-11-7-17-42(48)54)31-37(43)51-49(55)32-22-26-35(27-23-32)53-39-14-4-8-18-45(39)57-46-19-9-5-15-40(46)53/h1-31H
InChIKeyNBJNTYMYZFBNOU-UHFFFAOYSA-N
XLogP14.37
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.97
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole?
The IUPAC name of 2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole (CID 118532515) is 2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole?
The canonical SMILES for 2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole is c1ccc(-n2c(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)nc3cc4oc(-c5ccc(N6c7ccccc7Sc7ccccc76)cc5)nc4cc32)cc1.
What is the InChIKey of 2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole?
The InChIKey is NBJNTYMYZFBNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5OS2/c1-2-12-34(13-3-1)55-43-30-38-44(56-50(52-38)33-24-28-36(29-25-33)54-41-16-6-10-20-47(41)58-48-21-11-7-17-42(48)54)31-37(43)51-49(55)32-22-26-35(27-23-32)53-39-14-4-8-18-45(39)57-46-19-9-5-15-40(46)53/h1-31H.
What are the key properties of 2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole?
2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole has a molecular weight of 781.97 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-phenothiazin-10-ylphenyl)-5-phenylimidazo[4,5-f][1,3]benzoxazole is sourced from PubChem (CID 118532515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).