10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine

C44H27N3S — CID 159789134

IUPAC10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine
SMILESc1ccc2c(c1)Sc1cc(-c3nc(-c4cc5ccccc5c5ccccc45)c4ccccc4n3)ccc1N2c1ccc2ccccc2c1
InChIInChI=1S/C44H27N3S/c1-2-12-29-25-32(23-21-28(29)11-1)47-39-19-9-10-20-41(39)48-42-27-31(22-24-40(42)47)44-45-38-18-8-7-17-36(38)43(46-44)37-26-30-13-3-4-14-33(30)34-15-5-6-16-35(34)37/h1-27H
InChIKeyNIIFDTDLHYMZBY-UHFFFAOYSA-N
MW629.79 g/mol
LogP12.36
Rot. Bonds3

About 10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine

10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine (PubChem CID 159789134) has the molecular formula C44H27N3S and a molecular weight of 629.79 g/mol. Its IUPAC name is 10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine.

Molecular Properties

Compound Name10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine
PubChem CID159789134
Molecular FormulaC44H27N3S
Molecular Weight629.79 g/mol
Exact Mass629.19
IUPAC Name10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine
SMILESc1ccc2c(c1)Sc1cc(-c3nc(-c4cc5ccccc5c5ccccc45)c4ccccc4n3)ccc1N2c1ccc2ccccc2c1
InChIInChI=1S/C44H27N3S/c1-2-12-29-25-32(23-21-28(29)11-1)47-39-19-9-10-20-41(39)48-42-27-31(22-24-40(42)47)44-45-38-18-8-7-17-36(38)43(46-44)37-26-30-13-3-4-14-33(30)34-15-5-6-16-35(34)37/h1-27H
InChIKeyNIIFDTDLHYMZBY-UHFFFAOYSA-N
XLogP12.36
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[4-(4-phenylquinazolin-2-yl)phenyl]phenothiazine
CID 130396249
10-(2,4-diphenylquinazolin-7-yl)phenothiazine
CID 130396277
10-naphthalen-2-yl-3-(1-triphenylen-2-ylbenzimidazol-2-yl)phenothiazine
CID 163493482
10-naphthalen-2-yl-3-(9-naphthalen-2-ylcarbazol-3-yl)phenothiazine
CID 134476041
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
(4-phenanthren-9-ylphenyl)-(4-phenothiazin-10-ylphenyl)methanone
CID 141434054
10-phenyl-3-[3-[7-(4-phenylquinazolin-2-yl)benzo[c]carbazol-11-yl]phenyl]phenothiazine
CID 134431497
3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine
CID 146533825
10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine
CID 139307212
10-[3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]phenothiazine
CID 156551092
10-phenyl-3-[7-[4-(3-phenylphenyl)quinazolin-2-yl]benzo[c]carbazol-11-yl]phenothiazine
CID 134431487
10-phenyl-3-[7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[g]carbazol-9-yl]phenothiazine
CID 134431717

Frequently Asked Questions

What is the IUPAC name of 10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine?
The IUPAC name of 10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine (CID 159789134) is 10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine.
What is the SMILES notation for 10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine?
The canonical SMILES for 10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine is c1ccc2c(c1)Sc1cc(-c3nc(-c4cc5ccccc5c5ccccc45)c4ccccc4n3)ccc1N2c1ccc2ccccc2c1.
What is the InChIKey of 10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine?
The InChIKey is NIIFDTDLHYMZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3S/c1-2-12-29-25-32(23-21-28(29)11-1)47-39-19-9-10-20-41(39)48-42-27-31(22-24-40(42)47)44-45-38-18-8-7-17-36(38)43(46-44)37-26-30-13-3-4-14-33(30)34-15-5-6-16-35(34)37/h1-27H.
What are the key properties of 10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine?
10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine has a molecular weight of 629.79 g/mol, XLogP of 12.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine is sourced from PubChem (CID 159789134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).