10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine

C48H30N4OS — CID 130396227

IUPAC10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2ccnc3c2ccc2c(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)ccnc23)cc1
InChIInChI=1S/C48H30N4OS/c1-5-13-43-39(9-1)51(40-10-2-6-14-44(40)53-43)33-21-17-31(18-22-33)35-27-29-49-47-37(35)25-26-38-36(28-30-50-48(38)47)32-19-23-34(24-20-32)52-41-11-3-7-15-45(41)54-46-16-8-4-12-42(46)52/h1-30H
InChIKeyDEEGNSFQPDWPFX-UHFFFAOYSA-N
MW710.86 g/mol
LogP13.63
Rot. Bonds4

About 10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine

10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine (PubChem CID 130396227) has the molecular formula C48H30N4OS and a molecular weight of 710.86 g/mol. Its IUPAC name is 10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine
PubChem CID130396227
Molecular FormulaC48H30N4OS
Molecular Weight710.86 g/mol
Exact Mass710.21
IUPAC Name10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2ccnc3c2ccc2c(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)ccnc23)cc1
InChIInChI=1S/C48H30N4OS/c1-5-13-43-39(9-1)51(40-10-2-6-14-44(40)53-43)33-21-17-31(18-22-33)35-27-29-49-47-37(35)25-26-38-36(28-30-50-48(38)47)32-19-23-34(24-20-32)52-41-11-3-7-15-45(41)54-46-16-8-4-12-42(46)52/h1-30H
InChIKeyDEEGNSFQPDWPFX-UHFFFAOYSA-N
XLogP13.63
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine?
The IUPAC name of 10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine (CID 130396227) is 10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine.
What is the SMILES notation for 10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine?
The canonical SMILES for 10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1ccc(-c2ccnc3c2ccc2c(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)ccnc23)cc1.
What is the InChIKey of 10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine?
The InChIKey is DEEGNSFQPDWPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4OS/c1-5-13-43-39(9-1)51(40-10-2-6-14-44(40)53-43)33-21-17-31(18-22-33)35-27-29-49-47-37(35)25-26-38-36(28-30-50-48(38)47)32-19-23-34(24-20-32)52-41-11-3-7-15-45(41)54-46-16-8-4-12-42(46)52/h1-30H.
What are the key properties of 10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine?
10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine has a molecular weight of 710.86 g/mol, XLogP of 13.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[7-(4-phenothiazin-10-ylphenyl)-1,10-phenanthrolin-4-yl]phenyl]phenoxazine is sourced from PubChem (CID 130396227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).