8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane

C44H33N5OS — CID 162723089

IUPAC8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane
SMILESCCC.O=c1c2ccc(-c3ccccc3)cc2sc2nc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3n12
InChIInChI=1S/C41H25N5OS.C3H8/c47-40-33-21-19-31(26-11-4-1-5-12-26)25-36(33)48-41-42-34-24-30(20-22-35(34)46(40)41)29-17-10-18-32(23-29)39-44-37(27-13-6-2-7-14-27)43-38(45-39)28-15-8-3-9-16-28;1-3-2/h1-25H;3H2,1-2H3
InChIKeyQDJKOMIYYYEIMH-UHFFFAOYSA-N
MW679.85 g/mol
LogP11.00
Rot. Bonds5

About 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane

8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane (PubChem CID 162723089) has the molecular formula C44H33N5OS and a molecular weight of 679.85 g/mol. Its IUPAC name is 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane.

Molecular Properties

Compound Name8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane
PubChem CID162723089
Molecular FormulaC44H33N5OS
Molecular Weight679.85 g/mol
Exact Mass679.24
IUPAC Name8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane
SMILESCCC.O=c1c2ccc(-c3ccccc3)cc2sc2nc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3n12
InChIInChI=1S/C41H25N5OS.C3H8/c47-40-33-21-19-31(26-11-4-1-5-12-26)25-36(33)48-41-42-34-24-30(20-22-35(34)46(40)41)29-17-10-18-32(23-29)39-44-37(27-13-6-2-7-14-27)43-38(45-39)28-15-8-3-9-16-28;1-3-2/h1-25H;3H2,1-2H3
InChIKeyQDJKOMIYYYEIMH-UHFFFAOYSA-N
XLogP11.00
TPSA73.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163394931
2,4-diphenyl-6-[7-[3-(3-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624639
2-[7-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 166952939
2,4-diphenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 154624619
2,4-diphenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 169059274
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 155049982
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-[7-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171597144
5-[4-[4-(4-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507429
9-[3-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 138747312

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane?
The IUPAC name of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane (CID 162723089) is 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane.
What is the SMILES notation for 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane?
The canonical SMILES for 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane is CCC.O=c1c2ccc(-c3ccccc3)cc2sc2nc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3n12.
What is the InChIKey of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane?
The InChIKey is QDJKOMIYYYEIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5OS.C3H8/c47-40-33-21-19-31(26-11-4-1-5-12-26)25-36(33)48-41-42-34-24-30(20-22-35(34)46(40)41)29-17-10-18-32(23-29)39-44-37(27-13-6-2-7-14-27)43-38(45-39)28-15-8-3-9-16-28;1-3-2/h1-25H;3H2,1-2H3.
What are the key properties of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane?
8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane has a molecular weight of 679.85 g/mol, XLogP of 11.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane is sourced from PubChem (CID 162723089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).