2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

C44H26F3N5S2 — CID 155049908

IUPAC2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESFC(F)(F)C1=CCC(c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)C=C1
InChIInChI=1S/C44H26F3N5S2/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(31-14-7-8-16-33(31)54-39)49-42(48-37)28-20-23-30-35(24-28)53-34-17-9-15-32(36(30)34)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27/h1-18,20-25H,19H2
InChIKeyYNOBGCIPTRHACF-UHFFFAOYSA-N
MW745.86 g/mol
LogP12.60
Rot. Bonds5

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155049908) has the molecular formula C44H26F3N5S2 and a molecular weight of 745.86 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155049908
Molecular FormulaC44H26F3N5S2
Molecular Weight745.86 g/mol
Exact Mass745.16
IUPAC Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESFC(F)(F)C1=CCC(c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)C=C1
InChIInChI=1S/C44H26F3N5S2/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(31-14-7-8-16-33(31)54-39)49-42(48-37)28-20-23-30-35(24-28)53-34-17-9-15-32(36(30)34)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27/h1-18,20-25H,19H2
InChIKeyYNOBGCIPTRHACF-UHFFFAOYSA-N
XLogP12.60
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.86
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 155049908) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is FC(F)(F)C1=CCC(c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)C=C1.
What is the InChIKey of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is YNOBGCIPTRHACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26F3N5S2/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(31-14-7-8-16-33(31)54-39)49-42(48-37)28-20-23-30-35(24-28)53-34-17-9-15-32(36(30)34)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27/h1-18,20-25H,19H2.
What are the key properties of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 745.86 g/mol, XLogP of 12.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155049908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).