10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine

C36H22N4OS — CID 130396218

IUPAC10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccnc2c1ccc1c(N3c4ccccc4Sc4ccccc43)ccnc12
InChIInChI=1S/C36H22N4OS/c1-5-13-31-27(9-1)39(28-10-2-6-14-32(28)41-31)25-19-21-37-35-23(25)17-18-24-26(20-22-38-36(24)35)40-29-11-3-7-15-33(29)42-34-16-8-4-12-30(34)40/h1-22H
InChIKeyZIOCWNQLTHYOMQ-UHFFFAOYSA-N
MW558.67 g/mol
LogP10.29
Rot. Bonds2

About 10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine

10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine (PubChem CID 130396218) has the molecular formula C36H22N4OS and a molecular weight of 558.67 g/mol. Its IUPAC name is 10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine.

Molecular Properties

Compound Name10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine
PubChem CID130396218
Molecular FormulaC36H22N4OS
Molecular Weight558.67 g/mol
Exact Mass558.15
IUPAC Name10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccnc2c1ccc1c(N3c4ccccc4Sc4ccccc43)ccnc12
InChIInChI=1S/C36H22N4OS/c1-5-13-31-27(9-1)39(28-10-2-6-14-32(28)41-31)25-19-21-37-35-23(25)17-18-24-26(20-22-38-36(24)35)40-29-11-3-7-15-33(29)42-34-16-8-4-12-30(34)40/h1-22H
InChIKeyZIOCWNQLTHYOMQ-UHFFFAOYSA-N
XLogP10.29
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 510.29
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-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine?
The IUPAC name of 10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine (CID 130396218) is 10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine.
What is the SMILES notation for 10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine?
The canonical SMILES for 10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1ccnc2c1ccc1c(N3c4ccccc4Sc4ccccc43)ccnc12.
What is the InChIKey of 10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine?
The InChIKey is ZIOCWNQLTHYOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4OS/c1-5-13-31-27(9-1)39(28-10-2-6-14-32(28)41-31)25-19-21-37-35-23(25)17-18-24-26(20-22-38-36(24)35)40-29-11-3-7-15-33(29)42-34-16-8-4-12-30(34)40/h1-22H.
What are the key properties of 10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine?
10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine has a molecular weight of 558.67 g/mol, XLogP of 10.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(7-phenothiazin-10-yl-1,10-phenanthrolin-4-yl)phenoxazine is sourced from PubChem (CID 130396218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).