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

C56H34N4S2 — CID 171456477

IUPAC4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5c6sc(-c7ccc(-c8ccccc8)cc7)nc6cc6sc7ccccc7c56)c4)nc(-c4ccc5ccccc5c4)n3)cc2)cc1
InChIInChI=1S/C56H34N4S2/c1-3-12-35(13-4-1)38-22-27-40(28-23-38)53-58-54(60-55(59-53)45-31-26-37-16-7-8-17-42(37)32-45)44-19-11-18-43(33-44)50-51-46-20-9-10-21-48(46)61-49(51)34-47-52(50)62-56(57-47)41-29-24-39(25-30-41)36-14-5-2-6-15-36/h1-34H
InChIKeyGTCQMFBOMOIKRP-UHFFFAOYSA-N
MW827.05 g/mol
LogP15.67
Rot. Bonds7

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

4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole (PubChem CID 171456477) has the molecular formula C56H34N4S2 and a molecular weight of 827.05 g/mol. Its IUPAC name is 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole.

Molecular Properties

Compound Name4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole
PubChem CID171456477
Molecular FormulaC56H34N4S2
Molecular Weight827.05 g/mol
Exact Mass826.22
IUPAC Name4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5c6sc(-c7ccc(-c8ccccc8)cc7)nc6cc6sc7ccccc7c56)c4)nc(-c4ccc5ccccc5c4)n3)cc2)cc1
InChIInChI=1S/C56H34N4S2/c1-3-12-35(13-4-1)38-22-27-40(28-23-38)53-58-54(60-55(59-53)45-31-26-37-16-7-8-17-42(37)32-45)44-19-11-18-43(33-44)50-51-46-20-9-10-21-48(46)61-49(51)34-47-52(50)62-56(57-47)41-29-24-39(25-30-41)36-14-5-2-6-15-36/h1-34H
InChIKeyGTCQMFBOMOIKRP-UHFFFAOYSA-N
XLogP15.67
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.05
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole with MolForge

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Related Compounds

4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455562
2-(4-phenylphenyl)-4-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455133
2-naphthalen-2-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167129012
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-naphthalen-2-yl-4-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167130165
2-naphthalen-2-yl-4-phenyl-6-[2-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 160765103
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
2-phenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 171411985
2-naphthalen-2-yl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174328770
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 171411710
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline
CID 171456288
2-dibenzothiophen-3-yl-4-(3-naphthalen-2-ylphenyl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845041

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole?
The IUPAC name of 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole (CID 171456477) is 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole.
What is the SMILES notation for 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole?
The canonical SMILES for 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5c6sc(-c7ccc(-c8ccccc8)cc7)nc6cc6sc7ccccc7c56)c4)nc(-c4ccc5ccccc5c4)n3)cc2)cc1.
What is the InChIKey of 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole?
The InChIKey is GTCQMFBOMOIKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S2/c1-3-12-35(13-4-1)38-22-27-40(28-23-38)53-58-54(60-55(59-53)45-31-26-37-16-7-8-17-42(37)32-45)44-19-11-18-43(33-44)50-51-46-20-9-10-21-48(46)61-49(51)34-47-52(50)62-56(57-47)41-29-24-39(25-30-41)36-14-5-2-6-15-36/h1-34H.
What are the key properties of 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole?
4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole has a molecular weight of 827.05 g/mol, XLogP of 15.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 171456477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).