8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C47H28N4S — CID 170369883

IUPAC8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4c(N5c6ccccc6-c6cccc7cccc5c67)cccc34)n2)cc1
InChIInChI=1S/C47H28N4S/c1-2-12-30(13-3-1)45-48-46(31-26-27-43-38(28-31)35-17-5-7-25-42(35)52-43)50-47(49-45)37-21-10-19-33-32(37)18-11-23-40(33)51-39-22-6-4-16-34(39)36-20-8-14-29-15-9-24-41(51)44(29)36/h1-28H
InChIKeyYQZHGFKZEAVWEO-UHFFFAOYSA-N
MW680.84 g/mol
LogP13.00
Rot. Bonds4

About 8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 170369883) has the molecular formula C47H28N4S and a molecular weight of 680.84 g/mol. Its IUPAC name is 8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID170369883
Molecular FormulaC47H28N4S
Molecular Weight680.84 g/mol
Exact Mass680.20
IUPAC Name8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4c(N5c6ccccc6-c6cccc7cccc5c67)cccc34)n2)cc1
InChIInChI=1S/C47H28N4S/c1-2-12-30(13-3-1)45-48-46(31-26-27-43-38(28-31)35-17-5-7-25-42(35)52-43)50-47(49-45)37-21-10-19-33-32(37)18-11-23-40(33)51-39-22-6-4-16-34(39)36-20-8-14-29-15-9-24-41(51)44(29)36/h1-28H
InChIKeyYQZHGFKZEAVWEO-UHFFFAOYSA-N
XLogP13.00
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155789104
8-(4-dibenzothiophen-1-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155788999
8-(4-dibenzofuran-1-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155788583
2-dibenzothiophen-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050063
2-chrysen-1-yl-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 168795993
2-dibenzothiophen-2-yl-4-(4-phenanthren-4-ylphenyl)-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 169278832
CID 174149120
CID 174149120
8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146214105
2-dibenzothiophen-2-yl-4-phenanthren-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169278929
2-dibenzothiophen-2-yl-4-[2-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 167412451
2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
CID 155460644
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396

Frequently Asked Questions

What is the IUPAC name of 8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 170369883) is 8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4c(N5c6ccccc6-c6cccc7cccc5c67)cccc34)n2)cc1.
What is the InChIKey of 8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is YQZHGFKZEAVWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S/c1-2-12-30(13-3-1)45-48-46(31-26-27-43-38(28-31)35-17-5-7-25-42(35)52-43)50-47(49-45)37-21-10-19-33-32(37)18-11-23-40(33)51-39-22-6-4-16-34(39)36-20-8-14-29-15-9-24-41(51)44(29)36/h1-28H.
What are the key properties of 8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 680.84 g/mol, XLogP of 13.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 170369883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).