10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine

C50H30N4O2S2 — CID 129148083

IUPAC10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(-c2cc(-c3nc4ccccc4s3)cc(N3c4ccccc4Oc4ccccc43)c2)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C50H30N4O2S2/c1-11-23-47-37(13-1)51-49(57-47)33-25-31(27-35(29-33)53-39-15-3-7-19-43(39)55-44-20-8-4-16-40(44)53)32-26-34(50-52-38-14-2-12-24-48(38)58-50)30-36(28-32)54-41-17-5-9-21-45(41)56-46-22-10-6-18-42(46)54/h1-30H
InChIKeyOICWDHIFWVTSMO-UHFFFAOYSA-N
MW782.95 g/mol
LogP15.06
Rot. Bonds5

About 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine

10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine (PubChem CID 129148083) has the molecular formula C50H30N4O2S2 and a molecular weight of 782.95 g/mol. Its IUPAC name is 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine
PubChem CID129148083
Molecular FormulaC50H30N4O2S2
Molecular Weight782.95 g/mol
Exact Mass782.18
IUPAC Name10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(-c2cc(-c3nc4ccccc4s3)cc(N3c4ccccc4Oc4ccccc43)c2)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C50H30N4O2S2/c1-11-23-47-37(13-1)51-49(57-47)33-25-31(27-35(29-33)53-39-15-3-7-19-43(39)55-44-20-8-4-16-40(44)53)32-26-34(50-52-38-14-2-12-24-48(38)58-50)30-36(28-32)54-41-17-5-9-21-45(41)56-46-22-10-6-18-42(46)54/h1-30H
InChIKeyOICWDHIFWVTSMO-UHFFFAOYSA-N
XLogP15.06
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.95
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine?
The IUPAC name of 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine (CID 129148083) is 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine.
What is the SMILES notation for 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine?
The canonical SMILES for 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1cc(-c2cc(-c3nc4ccccc4s3)cc(N3c4ccccc4Oc4ccccc43)c2)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine?
The InChIKey is OICWDHIFWVTSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O2S2/c1-11-23-47-37(13-1)51-49(57-47)33-25-31(27-35(29-33)53-39-15-3-7-19-43(39)55-44-20-8-4-16-40(44)53)32-26-34(50-52-38-14-2-12-24-48(38)58-50)30-36(28-32)54-41-17-5-9-21-45(41)56-46-22-10-6-18-42(46)54/h1-30H.
What are the key properties of 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine?
10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine has a molecular weight of 782.95 g/mol, XLogP of 15.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine is sourced from PubChem (CID 129148083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).