8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole

C46H26N4O2S — CID 167124525

IUPAC8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3-c3ccc4c(c3)oc3ccc5sc(-c6ccccc6)nc5c34)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C46H26N4O2S/c1-3-12-27(13-4-1)43-48-44(50-45(49-43)34-19-11-21-36-40(34)32-18-9-10-20-35(32)51-36)31-17-8-7-16-30(31)29-22-23-33-38(26-29)52-37-24-25-39-42(41(33)37)47-46(53-39)28-14-5-2-6-15-28/h1-26H
InChIKeyCPJZHZPRRYRFFU-UHFFFAOYSA-N
MW698.81 g/mol
LogP12.62
Rot. Bonds5

About 8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole

8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole (PubChem CID 167124525) has the molecular formula C46H26N4O2S and a molecular weight of 698.81 g/mol. Its IUPAC name is 8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole
PubChem CID167124525
Molecular FormulaC46H26N4O2S
Molecular Weight698.81 g/mol
Exact Mass698.18
IUPAC Name8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3-c3ccc4c(c3)oc3ccc5sc(-c6ccccc6)nc5c34)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C46H26N4O2S/c1-3-12-27(13-4-1)43-48-44(50-45(49-43)34-19-11-21-36-40(34)32-18-9-10-20-35(32)51-36)31-17-8-7-16-30(31)29-22-23-33-38(26-29)52-37-24-25-39-42(41(33)37)47-46(53-39)28-14-5-2-6-15-28/h1-26H
InChIKeyCPJZHZPRRYRFFU-UHFFFAOYSA-N
XLogP12.62
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole with MolForge

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Related Compounds

2-[5-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 167124523
2-(7-dibenzofuran-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741824
7-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167128006
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 163961134
N-(4-dibenzofuran-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzothiazol-8-amine
CID 167124225
2-dibenzofuran-1-yl-4-(8-dibenzothiophen-2-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 162780117
2-dibenzofuran-2-yl-4-(7-dibenzofuran-1-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742830
2,4-bis(7-dibenzofuran-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 156522936
4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167129871
18-[4-(4-carbazol-9-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177085802
18-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086127
2-dibenzofuran-1-yl-4-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 163779888

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole?
The IUPAC name of 8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole (CID 167124525) is 8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole.
What is the SMILES notation for 8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole?
The canonical SMILES for 8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole is c1ccc(-c2nc(-c3ccccc3-c3ccc4c(c3)oc3ccc5sc(-c6ccccc6)nc5c34)nc(-c3cccc4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole?
The InChIKey is CPJZHZPRRYRFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2S/c1-3-12-27(13-4-1)43-48-44(50-45(49-43)34-19-11-21-36-40(34)32-18-9-10-20-35(32)51-36)31-17-8-7-16-30(31)29-22-23-33-38(26-29)52-37-24-25-39-42(41(33)37)47-46(53-39)28-14-5-2-6-15-28/h1-26H.
What are the key properties of 8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole?
8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole has a molecular weight of 698.81 g/mol, XLogP of 12.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 167124525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).