8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole

C44H26N4OS — CID 171411715

IUPAC8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)sc4ccc6nc(-c7ccccc7)oc6c45)cc4ccccc34)n2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-12-27(13-5-1)41-46-42(28-14-6-2-7-15-28)48-43(47-41)35-25-32(24-31-18-10-11-19-33(31)35)30-20-21-34-38(26-30)50-37-23-22-36-40(39(34)37)49-44(45-36)29-16-8-3-9-17-29/h1-26H
InChIKeyBDFLSWADYITBRX-UHFFFAOYSA-N
MW658.79 g/mol
LogP11.87
Rot. Bonds5

About 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole

8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole (PubChem CID 171411715) has the molecular formula C44H26N4OS and a molecular weight of 658.79 g/mol. Its IUPAC name is 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole.

Molecular Properties

Compound Name8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
PubChem CID171411715
Molecular FormulaC44H26N4OS
Molecular Weight658.79 g/mol
Exact Mass658.18
IUPAC Name8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)sc4ccc6nc(-c7ccccc7)oc6c45)cc4ccccc34)n2)cc1
InChIInChI=1S/C44H26N4OS/c1-4-12-27(13-5-1)41-46-42(28-14-6-2-7-15-28)48-43(47-41)35-25-32(24-31-18-10-11-19-33(31)35)30-20-21-34-38(26-30)50-37-23-22-36-40(39(34)37)49-44(45-36)29-16-8-3-9-17-29/h1-26H
InChIKeyBDFLSWADYITBRX-UHFFFAOYSA-N
XLogP11.87
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-8-[4-phenyl-6-(3-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411340
2-phenyl-8-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411419
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171412023
18-[4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177085870
15-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
CID 176631413
18-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086253
9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411327
9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764410
18-(4-dibenzothiophen-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631563
2-(4-carbazol-9-ylphenyl)-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 167453685
7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171455437
18-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-naphthalen-1-yl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086146

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole?
The IUPAC name of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole (CID 171411715) is 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole.
What is the SMILES notation for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole?
The canonical SMILES for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)sc4ccc6nc(-c7ccccc7)oc6c45)cc4ccccc34)n2)cc1.
What is the InChIKey of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole?
The InChIKey is BDFLSWADYITBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4OS/c1-4-12-27(13-5-1)41-46-42(28-14-6-2-7-15-28)48-43(47-41)35-25-32(24-31-18-10-11-19-33(31)35)30-20-21-34-38(26-30)50-37-23-22-36-40(39(34)37)49-44(45-36)29-16-8-3-9-17-29/h1-26H.
What are the key properties of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole?
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole has a molecular weight of 658.79 g/mol, XLogP of 11.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole is sourced from PubChem (CID 171411715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).