2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole

C46H28N4OS — CID 167127566

IUPAC2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4c5nc(-c6ccc(-c7ccccc7)cc6)sc5cc5oc6ccccc6c45)n3)cc2)cc1
InChIInChI=1S/C46H28N4OS/c1-4-12-29(13-5-1)31-20-24-34(25-21-31)44-48-43(33-16-8-3-9-17-33)49-45(50-44)41-40-36-18-10-11-19-37(36)51-38(40)28-39-42(41)47-46(52-39)35-26-22-32(23-27-35)30-14-6-2-7-15-30/h1-28H
InChIKeyVITSNAPEILYYGW-UHFFFAOYSA-N
MW684.82 g/mol
LogP12.38
Rot. Bonds6

About 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole

2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole (PubChem CID 167127566) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole.

Molecular Properties

Compound Name2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole
PubChem CID167127566
Molecular FormulaC46H28N4OS
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC Name2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4c5nc(-c6ccc(-c7ccccc7)cc6)sc5cc5oc6ccccc6c45)n3)cc2)cc1
InChIInChI=1S/C46H28N4OS/c1-4-12-29(13-5-1)31-20-24-34(25-21-31)44-48-43(33-16-8-3-9-17-33)49-45(50-44)41-40-36-18-10-11-19-37(36)51-38(40)28-39-42(41)47-46(52-39)35-26-22-32(23-27-35)30-14-6-2-7-15-30/h1-28H
InChIKeyVITSNAPEILYYGW-UHFFFAOYSA-N
XLogP12.38
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-4-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167128038
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
2-(4-phenylphenyl)-10-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167130159
10-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167128791
4-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167129015
2-(4-phenylphenyl)-10-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167130175
4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171456319
4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167127665
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
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
4-chloro-2-naphthalen-2-yl-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167130249
2-phenyl-10-[4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455869

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole?
The IUPAC name of 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole (CID 167127566) is 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole.
What is the SMILES notation for 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole?
The canonical SMILES for 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4c5nc(-c6ccc(-c7ccccc7)cc6)sc5cc5oc6ccccc6c45)n3)cc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole?
The InChIKey is VITSNAPEILYYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS/c1-4-12-29(13-5-1)31-20-24-34(25-21-31)44-48-43(33-16-8-3-9-17-33)49-45(50-44)41-40-36-18-10-11-19-37(36)51-38(40)28-39-42(41)47-46(52-39)35-26-22-32(23-27-35)30-14-6-2-7-15-30/h1-28H.
What are the key properties of 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole?
2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole has a molecular weight of 684.82 g/mol, XLogP of 12.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole is sourced from PubChem (CID 167127566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).