10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine

C44H32N4S — CID 121244953

IUPAC10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine
SMILESc1ccc(-c2nc(-c3ccc(N4c5ccccc5S(c5ccccc5)(c5ccccc5)c5ccccc54)cc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H32N4S/c1-5-17-33(18-6-1)43-45-44(48(46-43)36-19-7-2-8-20-36)34-29-31-35(32-30-34)47-39-25-13-15-27-41(39)49(37-21-9-3-10-22-37,38-23-11-4-12-24-38)42-28-16-14-26-40(42)47/h1-32H
InChIKeyROBABJMTRKOIMX-UHFFFAOYSA-N
MW648.84 g/mol
LogP11.73
Rot. Bonds6

About 10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine

10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine (PubChem CID 121244953) has the molecular formula C44H32N4S and a molecular weight of 648.84 g/mol. Its IUPAC name is 10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine.

Molecular Properties

Compound Name10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine
PubChem CID121244953
Molecular FormulaC44H32N4S
Molecular Weight648.84 g/mol
Exact Mass648.23
IUPAC Name10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine
SMILESc1ccc(-c2nc(-c3ccc(N4c5ccccc5S(c5ccccc5)(c5ccccc5)c5ccccc54)cc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H32N4S/c1-5-17-33(18-6-1)43-45-44(48(46-43)36-19-7-2-8-20-36)34-29-31-35(32-30-34)47-39-25-13-15-27-41(39)49(37-21-9-3-10-22-37,38-23-11-4-12-24-38)42-28-16-14-26-40(42)47/h1-32H
InChIKeyROBABJMTRKOIMX-UHFFFAOYSA-N
XLogP11.73
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(1,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-10-ethylphenazine
CID 121244864
10-[4-(1,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-9,9-dimethylacridine
CID 121244948
10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-9,9-dimethylacridine
CID 121244961
1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole
CID 89201714
4-[4-(5,5-diphenylphenothiazin-10-yl)phenyl]-2,6,8-triphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 118532602
N-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]-N,4-diphenylaniline
CID 59499881
1,1-bis[4-(5,5-diphenylphenothiazin-10-yl)phenyl]hydrazine
CID 170220363
9-[4-[3,5-bis(4-phenylphenyl)-1,2,4-triazol-1-yl]phenyl]carbazole
CID 59500053
4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]-N,N-diphenylaniline
CID 59500022
1-(2-methylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 134846974
2-(2,5-diphenyl-1,2,4-triazol-3-yl)pyridine
CID 102454692
9-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 59501295

Frequently Asked Questions

What is the IUPAC name of 10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine?
The IUPAC name of 10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine (CID 121244953) is 10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine.
What is the SMILES notation for 10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine?
The canonical SMILES for 10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine is c1ccc(-c2nc(-c3ccc(N4c5ccccc5S(c5ccccc5)(c5ccccc5)c5ccccc54)cc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine?
The InChIKey is ROBABJMTRKOIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4S/c1-5-17-33(18-6-1)43-45-44(48(46-43)36-19-7-2-8-20-36)34-29-31-35(32-30-34)47-39-25-13-15-27-41(39)49(37-21-9-3-10-22-37,38-23-11-4-12-24-38)42-28-16-14-26-40(42)47/h1-32H.
What are the key properties of 10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine?
10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine has a molecular weight of 648.84 g/mol, XLogP of 11.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5,5-diphenylphenothiazine is sourced from PubChem (CID 121244953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).