3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole

C47H31F3N4O — CID 144955821

IUPAC3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole
SMILESC/C=C\C=c1\oc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(C(F)(F)F)cc3)cc2c1=Cc1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H31F3N4O/c1-2-3-18-42-39(29-44-51-45(30-12-6-4-7-13-30)53-46(52-44)31-14-8-5-9-15-31)38-28-33(20-26-43(38)55-42)32-19-25-41-37(27-32)36-16-10-11-17-40(36)54(41)35-23-21-34(22-24-35)47(48,49)50/h2-29H,1H3/b3-2-,39-29?,42-18+
InChIKeyMAECUBSKFFAWSX-CVARSGFUSA-N
MW724.79 g/mol
LogP10.92
Rot. Bonds6

About 3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole

3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole (PubChem CID 144955821) has the molecular formula C47H31F3N4O and a molecular weight of 724.79 g/mol. Its IUPAC name is 3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole.

Molecular Properties

Compound Name3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole
PubChem CID144955821
Molecular FormulaC47H31F3N4O
Molecular Weight724.79 g/mol
Exact Mass724.24
IUPAC Name3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole
SMILESC/C=C\C=c1\oc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(C(F)(F)F)cc3)cc2c1=Cc1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H31F3N4O/c1-2-3-18-42-39(29-44-51-45(30-12-6-4-7-13-30)53-46(52-44)31-14-8-5-9-15-31)38-28-33(20-26-43(38)55-42)32-19-25-41-37(27-32)36-16-10-11-17-40(36)54(41)35-23-21-34(22-24-35)47(48,49)50/h2-29H,1H3/b3-2-,39-29?,42-18+
InChIKeyMAECUBSKFFAWSX-CVARSGFUSA-N
XLogP10.92
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.79
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole?
The IUPAC name of 3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole (CID 144955821) is 3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole.
What is the SMILES notation for 3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole?
The canonical SMILES for 3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole is C/C=C\C=c1\oc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(C(F)(F)F)cc3)cc2c1=Cc1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole?
The InChIKey is MAECUBSKFFAWSX-CVARSGFUSA-N. The full InChI is InChI=1S/C47H31F3N4O/c1-2-3-18-42-39(29-44-51-45(30-12-6-4-7-13-30)53-46(52-44)31-14-8-5-9-15-31)38-28-33(20-26-43(38)55-42)32-19-25-41-37(27-32)36-16-10-11-17-40(36)54(41)35-23-21-34(22-24-35)47(48,49)50/h2-29H,1H3/b3-2-,39-29?,42-18+.
What are the key properties of 3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole?
3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole has a molecular weight of 724.79 g/mol, XLogP of 10.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(Z)-but-2-enylidene]-3-[(4,6-diphenyl-1,3,5-triazin-2-yl)methylidene]-1-benzofuran-5-yl]-9-[4-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 144955821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).