10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine

C50H30N4OS3 — CID 129148138

IUPAC10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2-c2nc3ccccc3s2)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C50H30N4OS3/c1-9-21-45-37(13-1)51-49(57-45)35-29-31(53-39-15-3-7-19-43(39)55-44-20-8-4-16-40(44)53)25-27-33(35)34-28-26-32(30-36(34)50-52-38-14-2-10-22-46(38)58-50)54-41-17-5-11-23-47(41)56-48-24-12-6-18-42(48)54/h1-30H
InChIKeyHCAQTGRLIDGNTI-UHFFFAOYSA-N
MW799.02 g/mol
LogP15.42
Rot. Bonds5

About 10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine

10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine (PubChem CID 129148138) has the molecular formula C50H30N4OS3 and a molecular weight of 799.02 g/mol. Its IUPAC name is 10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine
PubChem CID129148138
Molecular FormulaC50H30N4OS3
Molecular Weight799.02 g/mol
Exact Mass798.16
IUPAC Name10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2-c2nc3ccccc3s2)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C50H30N4OS3/c1-9-21-45-37(13-1)51-49(57-45)35-29-31(53-39-15-3-7-19-43(39)55-44-20-8-4-16-40(44)53)25-27-33(35)34-28-26-32(30-36(34)50-52-38-14-2-10-22-46(38)58-50)54-41-17-5-11-23-47(41)56-48-24-12-6-18-42(48)54/h1-30H
InChIKeyHCAQTGRLIDGNTI-UHFFFAOYSA-N
XLogP15.42
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.02
LogP ≤ 515.42
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)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
The IUPAC name of 10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine (CID 129148138) is 10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine.
What is the SMILES notation for 10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
The canonical SMILES for 10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2-c2nc3ccccc3s2)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
The InChIKey is HCAQTGRLIDGNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4OS3/c1-9-21-45-37(13-1)51-49(57-45)35-29-31(53-39-15-3-7-19-43(39)55-44-20-8-4-16-40(44)53)25-27-33(35)34-28-26-32(30-36(34)50-52-38-14-2-10-22-46(38)58-50)54-41-17-5-11-23-47(41)56-48-24-12-6-18-42(48)54/h1-30H.
What are the key properties of 10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
10-[3-(1,3-benzothiazol-2-yl)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine has a molecular weight of 799.02 g/mol, XLogP of 15.42, 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)-4-[2-(1,3-benzothiazol-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenoxazine is sourced from PubChem (CID 129148138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).