13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine

C39H27N5S — CID 70806237

IUPAC13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine
SMILESC1=CC2c3ccc4c(c3N(c3ccccc3)C2C=C1)N(c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccccc1S4
InChIInChI=1S/C39H27N5S/c1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-32-22-12-13-23-33(32)45-34-25-24-30-29-20-10-11-21-31(29)43(35(30)36(34)44)28-18-8-3-9-19-28/h1-25,29,31H
InChIKeyYZTQYFVUJLJSMI-UHFFFAOYSA-N
MW597.75 g/mol
LogP9.87
Rot. Bonds4

About 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine

13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine (PubChem CID 70806237) has the molecular formula C39H27N5S and a molecular weight of 597.75 g/mol. Its IUPAC name is 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine.

Molecular Properties

Compound Name13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine
PubChem CID70806237
Molecular FormulaC39H27N5S
Molecular Weight597.75 g/mol
Exact Mass597.20
IUPAC Name13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine
SMILESC1=CC2c3ccc4c(c3N(c3ccccc3)C2C=C1)N(c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccccc1S4
InChIInChI=1S/C39H27N5S/c1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-32-22-12-13-23-33(32)45-34-25-24-30-29-20-10-11-21-31(29)43(35(30)36(34)44)28-18-8-3-9-19-28/h1-25,29,31H
InChIKeyYZTQYFVUJLJSMI-UHFFFAOYSA-N
XLogP9.87
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole
CID 123849393
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole
CID 139479529
8-[4-dibenzofuran-2-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 170153049
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-5b,9a-dihydropyrazolo[4,5-a]carbazole
CID 144976056
8-[4-[4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenyl-4a,9a-dihydrocarbazole
CID 159103905
(4aR)-12-(3-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole
CID 170023088
11-phenyl-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole
CID 167285574
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4a,12c-dihydroindolo[3,2-c]carbazole
CID 134271208
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene
CID 71241834
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 146530782
9-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 166918873
11-(2-phenylphenyl)-12-[4-phenyl-6-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-4a,12a-dihydroindolo[2,3-a]carbazole
CID 170392649

Frequently Asked Questions

What is the IUPAC name of 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine?
The IUPAC name of 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine (CID 70806237) is 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine.
What is the SMILES notation for 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine?
The canonical SMILES for 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine is C1=CC2c3ccc4c(c3N(c3ccccc3)C2C=C1)N(c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccccc1S4.
What is the InChIKey of 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine?
The InChIKey is YZTQYFVUJLJSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N5S/c1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-32-22-12-13-23-33(32)45-34-25-24-30-29-20-10-11-21-31(29)43(35(30)36(34)44)28-18-8-3-9-19-28/h1-25,29,31H.
What are the key properties of 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine?
13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine has a molecular weight of 597.75 g/mol, XLogP of 9.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-7b,11a-dihydroindolo[2,3-a]phenothiazine is sourced from PubChem (CID 70806237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).