4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole

C46H26N4O2S — CID 171455713

IUPAC4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2ccc(-c3nc4c(-c5nc(-c6ccccc6)nc(-c6cccc7oc8ccccc8c67)n5)c5c(cc4o3)sc3ccccc35)cc2)cc1
InChIInChI=1S/C46H26N4O2S/c1-3-12-27(13-4-1)28-22-24-30(25-23-28)46-47-42-36(52-46)26-38-40(32-17-8-10-21-37(32)53-38)41(42)45-49-43(29-14-5-2-6-15-29)48-44(50-45)33-18-11-20-35-39(33)31-16-7-9-19-34(31)51-35/h1-26H
InChIKeyOFZXYYVYXQDEJS-UHFFFAOYSA-N
MW698.81 g/mol
LogP12.62
Rot. Bonds5

About 4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole

4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole (PubChem CID 171455713) has the molecular formula C46H26N4O2S and a molecular weight of 698.81 g/mol. Its IUPAC name is 4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole.

Molecular Properties

Compound Name4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
PubChem CID171455713
Molecular FormulaC46H26N4O2S
Molecular Weight698.81 g/mol
Exact Mass698.18
IUPAC Name4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc(-c2ccc(-c3nc4c(-c5nc(-c6ccccc6)nc(-c6cccc7oc8ccccc8c67)n5)c5c(cc4o3)sc3ccccc35)cc2)cc1
InChIInChI=1S/C46H26N4O2S/c1-3-12-27(13-4-1)28-22-24-30(25-23-28)46-47-42-36(52-46)26-38-40(32-17-8-10-21-37(32)53-38)41(42)45-49-43(29-14-5-2-6-15-29)48-44(50-45)33-18-11-20-35-39(33)31-16-7-9-19-34(31)51-35/h1-26H
InChIKeyOFZXYYVYXQDEJS-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

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Related Compounds

2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455980
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455728
2-dibenzofuran-1-yl-4-naphtho[3,2-b][1]benzothiol-11-yl-6-phenyl-1,3,5-triazine
CID 162712674
2-dibenzothiophen-4-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455432
4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456356
4-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171455898
2-(7-dibenzofuran-1-ylnaphthalen-2-yl)-4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741718
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
2-dibenzofuran-1-yl-4-phenyl-6-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328942
2-(7-naphtho[3,2-b][1]benzothiol-11-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741070
18-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-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 177086206
2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166743677

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The IUPAC name of 4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole (CID 171455713) is 4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole.
What is the SMILES notation for 4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The canonical SMILES for 4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole is c1ccc(-c2ccc(-c3nc4c(-c5nc(-c6ccccc6)nc(-c6cccc7oc8ccccc8c67)n5)c5c(cc4o3)sc3ccccc35)cc2)cc1.
What is the InChIKey of 4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The InChIKey is OFZXYYVYXQDEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2S/c1-3-12-27(13-4-1)28-22-24-30(25-23-28)46-47-42-36(52-46)26-38-40(32-17-8-10-21-37(32)53-38)41(42)45-49-43(29-14-5-2-6-15-29)48-44(50-45)33-18-11-20-35-39(33)31-16-7-9-19-34(31)51-35/h1-26H.
What are the key properties of 4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole?
4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole 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 4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 171455713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).