2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole

C46H26N4O2S — CID 171411758

IUPAC2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4sc4ccc6oc(-c7cccc8oc9ccccc9c78)nc6c45)n3)cc2)cc1
InChIInChI=1S/C46H26N4O2S/c1-3-11-27(12-4-1)28-21-23-30(24-22-28)44-48-43(29-13-5-2-6-14-29)49-45(50-44)34-18-9-16-32-40-38(53-42(32)34)26-25-37-41(40)47-46(52-37)33-17-10-20-36-39(33)31-15-7-8-19-35(31)51-36/h1-26H
InChIKeyUEMVUSGCNUABPC-UHFFFAOYSA-N
MW698.81 g/mol
LogP12.62
Rot. Bonds5

About 2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole

2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole (PubChem CID 171411758) has the molecular formula C46H26N4O2S and a molecular weight of 698.81 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
PubChem CID171411758
Molecular FormulaC46H26N4O2S
Molecular Weight698.81 g/mol
Exact Mass698.18
IUPAC Name2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4sc4ccc6oc(-c7cccc8oc9ccccc9c78)nc6c45)n3)cc2)cc1
InChIInChI=1S/C46H26N4O2S/c1-3-11-27(12-4-1)28-21-23-30(24-22-28)44-48-43(29-13-5-2-6-14-29)49-45(50-44)34-18-9-16-32-40-38(53-42(32)34)26-25-37-41(40)47-46(52-37)33-17-10-20-36-39(33)31-15-7-8-19-35(31)51-36/h1-26H
InChIKeyUEMVUSGCNUABPC-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-dibenzothiophen-1-yl-7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 171411275
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-dibenzofuran-2-yl-7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 171411414
2-dibenzofuran-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazine
CID 155050287
2-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 118507834
4-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-1,3-benzoxazole
CID 163895604
2-dibenzothiophen-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952877
9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylbenzo[e][1,3]benzoxazole
CID 176764343
2,4-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102
2-dibenzofuran-1-yl-4-[4-[3-[6-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-6-[4-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 155329850
2-(6-dibenzofuran-1-yldibenzothiophen-3-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 155377443
9-[4-(9-dibenzofuran-1-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155357980

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The IUPAC name of 2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole (CID 171411758) is 2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The canonical SMILES for 2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4sc4ccc6oc(-c7cccc8oc9ccccc9c78)nc6c45)n3)cc2)cc1.
What is the InChIKey of 2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The InChIKey is UEMVUSGCNUABPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2S/c1-3-11-27(12-4-1)28-21-23-30(24-22-28)44-48-43(29-13-5-2-6-14-29)49-45(50-44)34-18-9-16-32-40-38(53-42(32)34)26-25-37-41(40)47-46(52-37)33-17-10-20-36-39(33)31-15-7-8-19-35(31)51-36/h1-26H.
What are the key properties of 2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][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 2-dibenzofuran-1-yl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 171411758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).