2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

C98H54N10O4S2 — CID 157376639

IUPAC2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)ccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)ccc5c34)n2)cc1
InChIInChI=1S/2C49H27N5O2S/c1-3-13-28(14-4-1)43-45-44(32-18-8-10-22-37(32)56-45)51-47(50-43)30-25-26-33-40(27-30)57-39-24-12-20-35(42(33)39)49-53-46(29-15-5-2-6-16-29)52-48(54-49)34-19-11-23-38-41(34)31-17-7-9-21-36(31)55-38;1-3-12-28(13-4-1)43-45-44(33-17-8-10-20-38(33)56-45)51-47(50-43)31-22-24-34-41(27-31)57-40-21-11-18-35(42(34)40)49-53-46(29-14-5-2-6-15-29)52-48(54-49)30-23-25-39-36(26-30)32-16-7-9-19-37(32)55-39/h2*1-27H
InChIKeyBKKAYFFTAPDQPA-UHFFFAOYSA-N
MW1499.71 g/mol
LogP26.33
Rot. Bonds10

About 2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 157376639) has the molecular formula C98H54N10O4S2 and a molecular weight of 1499.71 g/mol. Its IUPAC name is 2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID157376639
Molecular FormulaC98H54N10O4S2
Molecular Weight1499.71 g/mol
Exact Mass1498.38
IUPAC Name2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)ccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)ccc5c34)n2)cc1
InChIInChI=1S/2C49H27N5O2S/c1-3-13-28(14-4-1)43-45-44(32-18-8-10-22-37(32)56-45)51-47(50-43)30-25-26-33-40(27-30)57-39-24-12-20-35(42(33)39)49-53-46(29-15-5-2-6-16-29)52-48(54-49)34-19-11-23-38-41(34)31-17-7-9-21-36(31)55-38;1-3-12-28(13-4-1)43-45-44(33-17-8-10-20-38(33)56-45)51-47(50-43)31-22-24-34-41(27-31)57-40-21-11-18-35(42(34)40)49-53-46(29-14-5-2-6-15-29)52-48(54-49)30-23-25-39-36(26-30)32-16-7-9-19-37(32)55-39/h2*1-27H
InChIKeyBKKAYFFTAPDQPA-UHFFFAOYSA-N
XLogP26.33
TPSA181.46 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.71
LogP ≤ 526.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146962855
4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519215
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 153196260
4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153309597
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978385
2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 147750654
4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519265
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 159196754
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519730
4-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 148739924
2-[4-dibenzothiophen-1-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146648179
4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153309403

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 157376639) is 2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)ccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)ccc5c34)n2)cc1.
What is the InChIKey of 2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is BKKAYFFTAPDQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H27N5O2S/c1-3-13-28(14-4-1)43-45-44(32-18-8-10-22-37(32)56-45)51-47(50-43)30-25-26-33-40(27-30)57-39-24-12-20-35(42(33)39)49-53-46(29-15-5-2-6-16-29)52-48(54-49)34-19-11-23-38-41(34)31-17-7-9-21-36(31)55-38;1-3-12-28(13-4-1)43-45-44(33-17-8-10-20-38(33)56-45)51-47(50-43)31-22-24-34-41(27-31)57-40-21-11-18-35(42(34)40)49-53-46(29-14-5-2-6-15-29)52-48(54-49)30-23-25-39-36(26-30)32-16-7-9-19-37(32)55-39/h2*1-27H.
What are the key properties of 2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1499.71 g/mol, XLogP of 26.33, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 157376639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).