2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C45H28F3N5OS — CID 155050293

IUPAC2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2c(-c4nc(-c5ccc(C(F)(F)F)cc5)c5sc6ccccc6c5n4)cccc23)n1
InChIInChI=1S/C45H28F3N5OS/c1-3-5-12-26(4-2)41-51-42(28-13-7-6-8-14-28)53-43(52-41)29-21-24-31-32-16-11-17-34(39(32)54-35(31)25-29)44-49-37(27-19-22-30(23-20-27)45(46,47)48)40-38(50-44)33-15-9-10-18-36(33)55-40/h3-25H,1H2,2H3/b12-5-,26-4+
InChIKeyNXWPFFNJWZWSQL-FHDUTPAMSA-N
MW743.81 g/mol
LogP12.76
Rot. Bonds7

About 2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155050293) has the molecular formula C45H28F3N5OS and a molecular weight of 743.81 g/mol. Its IUPAC name is 2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155050293
Molecular FormulaC45H28F3N5OS
Molecular Weight743.81 g/mol
Exact Mass743.20
IUPAC Name2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2c(-c4nc(-c5ccc(C(F)(F)F)cc5)c5sc6ccccc6c5n4)cccc23)n1
InChIInChI=1S/C45H28F3N5OS/c1-3-5-12-26(4-2)41-51-42(28-13-7-6-8-14-28)53-43(52-41)29-21-24-31-32-16-11-17-34(39(32)54-35(31)25-29)44-49-37(27-19-22-30(23-20-27)45(46,47)48)40-38(50-44)33-15-9-10-18-36(33)55-40/h3-25H,1H2,2H3/b12-5-,26-4+
InChIKeyNXWPFFNJWZWSQL-FHDUTPAMSA-N
XLogP12.76
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.81
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 155050293) is 2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is C=C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2c(-c4nc(-c5ccc(C(F)(F)F)cc5)c5sc6ccccc6c5n4)cccc23)n1.
What is the InChIKey of 2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is NXWPFFNJWZWSQL-FHDUTPAMSA-N. The full InChI is InChI=1S/C45H28F3N5OS/c1-3-5-12-26(4-2)41-51-42(28-13-7-6-8-14-28)53-43(52-41)29-21-24-31-32-16-11-17-34(39(32)54-35(31)25-29)44-49-37(27-19-22-30(23-20-27)45(46,47)48)40-38(50-44)33-15-9-10-18-36(33)55-40/h3-25H,1H2,2H3/b12-5-,26-4+.
What are the key properties of 2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 743.81 g/mol, XLogP of 12.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155050293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).