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

C44H26F3N5S2 — CID 155050480

IUPAC2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=C/C(=C\C=C\c1nc(-c2cccc3c2sc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)nc2c1sc1ccccc12)C(F)(F)F
InChIInChI=1S/C44H26F3N5S2/c1-2-28(44(45,46)47)18-11-23-33-39-37(29-19-9-10-24-34(29)53-39)49-43(48-33)32-22-12-20-30-36-31(21-13-25-35(36)54-38(30)32)42-51-40(26-14-5-3-6-15-26)50-41(52-42)27-16-7-4-8-17-27/h2-25H,1H2/b23-11+,28-18+
InChIKeyYSKCKFBCPVDFCC-XNVKBPHKSA-N
MW745.86 g/mol
LogP12.75
Rot. Bonds7

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

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155050480) 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-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155050480
Molecular FormulaC44H26F3N5S2
Molecular Weight745.86 g/mol
Exact Mass745.16
IUPAC Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=C/C(=C\C=C\c1nc(-c2cccc3c2sc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)nc2c1sc1ccccc12)C(F)(F)F
InChIInChI=1S/C44H26F3N5S2/c1-2-28(44(45,46)47)18-11-23-33-39-37(29-19-9-10-24-34(29)53-39)49-43(48-33)32-22-12-20-30-36-31(21-13-25-35(36)54-38(30)32)42-51-40(26-14-5-3-6-15-26)50-41(52-42)27-16-7-4-8-17-27/h2-25H,1H2/b23-11+,28-18+
InChIKeyYSKCKFBCPVDFCC-XNVKBPHKSA-N
XLogP12.75
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.86
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

CID 89991574
CID 89991574
CID 89991654
CID 89991654
CID 89991930
CID 89991930
CID 89992076
CID 89992076
CID 117659745
CID 117659745
CID 118245242
CID 118245242
CID 118245245
CID 118245245
CID 118545707
CID 118545707
CID 121340764
CID 121340764
CID 121340770
CID 121340770
CID 121340775
CID 121340775
CID 122524690
CID 122524690

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 155050480) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine is C=C/C(=C\C=C\c1nc(-c2cccc3c2sc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)nc2c1sc1ccccc12)C(F)(F)F.
What is the InChIKey of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is YSKCKFBCPVDFCC-XNVKBPHKSA-N. The full InChI is InChI=1S/C44H26F3N5S2/c1-2-28(44(45,46)47)18-11-23-33-39-37(29-19-9-10-24-34(29)53-39)49-43(48-33)32-22-12-20-30-36-31(21-13-25-35(36)54-38(30)32)42-51-40(26-14-5-3-6-15-26)50-41(52-42)27-16-7-4-8-17-27/h2-25H,1H2/b23-11+,28-18+.
What are the key properties of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine?
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 745.86 g/mol, XLogP of 12.75, 7 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-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155050480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).