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

C44H26N4OS — CID 171456353

IUPAC4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3c4oc(-c5ccccc5)nc4cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C44H26N4OS/c1-3-13-29(14-4-1)41-46-42(30-24-22-28(23-25-30)33-20-11-17-27-12-7-8-18-32(27)33)48-43(47-41)39-38-34-19-9-10-21-36(34)50-37(38)26-35-40(39)49-44(45-35)31-15-5-2-6-16-31/h1-26H
InChIKeyKJVIFSYTNOQVNM-UHFFFAOYSA-N
MW658.79 g/mol
LogP11.87
Rot. Bonds5

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

4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole (PubChem CID 171456353) has the molecular formula C44H26N4OS and a molecular weight of 658.79 g/mol. Its IUPAC name is 4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole.

Molecular Properties

Compound Name4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
PubChem CID171456353
Molecular FormulaC44H26N4OS
Molecular Weight658.79 g/mol
Exact Mass658.18
IUPAC Name4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3c4oc(-c5ccccc5)nc4cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C44H26N4OS/c1-3-13-29(14-4-1)41-46-42(30-24-22-28(23-25-30)33-20-11-17-27-12-7-8-18-32(27)33)48-43(47-41)39-38-34-19-9-10-21-36(34)50-37(38)26-35-40(39)49-44(45-35)31-15-5-2-6-16-31/h1-26H
InChIKeyKJVIFSYTNOQVNM-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-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzoxazole
CID 171456513
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
9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764410
9-[4-[4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764262
18-[4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-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 177085851
9-(4-dibenzothiophen-2-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764314
16-[4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-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 177086048
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
4-[4-naphthalen-2-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 167128102
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
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
2-(3-dibenzothiophen-1-ylphenyl)-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 139304442

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole?
The IUPAC name of 4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole (CID 171456353) is 4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole.
What is the SMILES notation for 4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole?
The canonical SMILES for 4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole is c1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3c4oc(-c5ccccc5)nc4cc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole?
The InChIKey is KJVIFSYTNOQVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4OS/c1-3-13-29(14-4-1)41-46-42(30-24-22-28(23-25-30)33-20-11-17-27-12-7-8-18-32(27)33)48-43(47-41)39-38-34-19-9-10-21-36(34)50-37(38)26-35-40(39)49-44(45-35)31-15-5-2-6-16-31/h1-26H.
What are the key properties of 4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole?
4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][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 4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazole is sourced from PubChem (CID 171456353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).