5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline

C48H28N4OS — CID 163511338

IUPAC5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5oc6ccccc6c5c5ccccc45)cc3)nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C48H28N4OS/c1-2-12-30(13-3-1)45-50-46(52-47(51-45)33-15-10-14-32(28-33)34-20-11-21-38-35-16-7-9-23-41(35)54-44(34)38)31-26-24-29(25-27-31)43-37-18-5-4-17-36(37)42-39-19-6-8-22-40(39)53-48(42)49-43/h1-28H
InChIKeyUEQAWXJKLAWVGH-UHFFFAOYSA-N
MW708.85 g/mol
LogP13.02
Rot. Bonds5

About 5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline

5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 163511338) has the molecular formula C48H28N4OS and a molecular weight of 708.85 g/mol. Its IUPAC name is 5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

Compound Name5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
PubChem CID163511338
Molecular FormulaC48H28N4OS
Molecular Weight708.85 g/mol
Exact Mass708.20
IUPAC Name5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5oc6ccccc6c5c5ccccc45)cc3)nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C48H28N4OS/c1-2-12-30(13-3-1)45-50-46(52-47(51-45)33-15-10-14-32(28-33)34-20-11-21-38-35-16-7-9-23-41(35)54-44(34)38)31-26-24-29(25-27-31)43-37-18-5-4-17-36(37)42-39-19-6-8-22-40(39)53-48(42)49-43/h1-28H
InChIKeyUEQAWXJKLAWVGH-UHFFFAOYSA-N
XLogP13.02
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline with MolForge

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Related Compounds

5-[4-[4-(2-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline;5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline;5-[4-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline;5-[3-[2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
CID 163608535
5-[4-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-c]isoquinoline
CID 155018780
2-dibenzofuran-3-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 154626584
2-(3-dibenzothiophen-4-ylphenyl)-4-(9-methyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 139404320
2-(4-dibenzofuran-4-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 130288940
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139404336
2-[3-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176773453
2-[2-(3-dibenzothiophen-4-ylphenyl)-5-phenylphenyl]-4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 139549065
2-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078930
2-(3-dibenzofuran-1-ylphenyl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 166743455
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309
2-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246935

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The IUPAC name of 5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline (CID 163511338) is 5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline.
What is the SMILES notation for 5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The canonical SMILES for 5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4nc5oc6ccccc6c5c5ccccc45)cc3)nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The InChIKey is UEQAWXJKLAWVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4OS/c1-2-12-30(13-3-1)45-50-46(52-47(51-45)33-15-10-14-32(28-33)34-20-11-21-38-35-16-7-9-23-41(35)54-44(34)38)31-26-24-29(25-27-31)43-37-18-5-4-17-36(37)42-39-19-6-8-22-40(39)53-48(42)49-43/h1-28H.
What are the key properties of 5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 708.85 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 163511338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).