(7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine

C45H28F3N5OS — CID 155050182

IUPAC(7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine
SMILESC=c1oc2c(-c3ccc(C(F)(F)F)cc3)nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc2/c1=C/C=C\C
InChIInChI=1S/C45H28F3N5OS/c1-3-4-16-32-26(2)54-40-38(27-19-22-31(23-20-27)45(46,47)48)49-43(50-39(32)40)30-21-24-33-36(25-30)55-35-18-11-17-34(37(33)35)44-52-41(28-12-7-5-8-13-28)51-42(53-44)29-14-9-6-10-15-29/h3-25H,2H2,1H3/b4-3-,32-16+
InChIKeyHDXMZFQKYBZRRV-OFWCSTFXSA-N
MW743.81 g/mol
LogP10.90
Rot. Bonds6

About (7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine

(7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine (PubChem CID 155050182) has the molecular formula C45H28F3N5OS and a molecular weight of 743.81 g/mol. Its IUPAC name is (7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine.

Molecular Properties

Compound Name(7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine
PubChem CID155050182
Molecular FormulaC45H28F3N5OS
Molecular Weight743.81 g/mol
Exact Mass743.20
IUPAC Name(7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine
SMILESC=c1oc2c(-c3ccc(C(F)(F)F)cc3)nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc2/c1=C/C=C\C
InChIInChI=1S/C45H28F3N5OS/c1-3-4-16-32-26(2)54-40-38(27-19-22-31(23-20-27)45(46,47)48)49-43(50-39(32)40)30-21-24-33-36(25-30)55-35-18-11-17-34(37(33)35)44-52-41(28-12-7-5-8-13-28)51-42(53-44)29-14-9-6-10-15-29/h3-25H,2H2,1H3/b4-3-,32-16+
InChIKeyHDXMZFQKYBZRRV-OFWCSTFXSA-N
XLogP10.90
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.81
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine?
The IUPAC name of (7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine (CID 155050182) is (7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine.
What is the SMILES notation for (7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine?
The canonical SMILES for (7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine is C=c1oc2c(-c3ccc(C(F)(F)F)cc3)nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc2/c1=C/C=C\C.
What is the InChIKey of (7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine?
The InChIKey is HDXMZFQKYBZRRV-OFWCSTFXSA-N. The full InChI is InChI=1S/C45H28F3N5OS/c1-3-4-16-32-26(2)54-40-38(27-19-22-31(23-20-27)45(46,47)48)49-43(50-39(32)40)30-21-24-33-36(25-30)55-35-18-11-17-34(37(33)35)44-52-41(28-12-7-5-8-13-28)51-42(53-44)29-14-9-6-10-15-29/h3-25H,2H2,1H3/b4-3-,32-16+.
What are the key properties of (7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine?
(7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine has a molecular weight of 743.81 g/mol, XLogP of 10.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-[(Z)-but-2-enylidene]-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-6-methylidene-4-[4-(trifluoromethyl)phenyl]furo[3,2-d]pyrimidine is sourced from PubChem (CID 155050182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).